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PUBCHEM-ZINC03755097

MMsINC code: MMs03070676

Type: Ionized
Formula: C₂₆H₂₄NO₄-

SMILES:

O(Cc1ccccc1)c1ccc(cc1OC)-c1[nH]c2c(c1CC(=O)[O-])c(cc(c2)C)C

InChI:

InChI=1/C26H25NO4/c1-16-11-17(2)25-20(14-24(28)29)26(27-21(25)12-16)19-9-10-22(23(13-19)30-3)31-15-18-7-5-4-6-8-18/h4-13,27H,14-15H2,1-3H3,(H,28,29)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.767 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 414.481 g/mol	logS: -7.17778	SlogP: 4.59811	Reactive groups: 0

Topological Properties
Globularity: 0.0533163	Sterimol/B1: 2.96958	Sterimol/B2: 3.20889	Sterimol/B3: 5.07912
Sterimol/B4: 8.13312	Sterimol/L: 21.0699

Surface and Volume Properties
Accessible surface: 719.669	Positive charged surface: 436.14	Negative charged surface: 279.204	Volume: 412.125
Hydrophobic surface: 616.059	Hydrophilic surface: 103.61

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 2	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Parent related molecule:

MMs03070675
PUBCHEM-ZINC03755097