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PUBCHEM-ZINC03752659

MMsINC code: MMs03070381

Type: Ionized
Formula: C₂₃H₂₄NO₄-

SMILES:

O(C1CCCCC1)c1cc2c([nH]c(-c3ccccc3OC)c2CC(=O)[O-])cc1

InChI:

InChI=1/C23H25NO4/c1-27-21-10-6-5-9-17(21)23-19(14-22(25)26)18-13-16(11-12-20(18)24-23)28-15-7-3-2-4-8-15/h5-6,9-13,15,24H,2-4,7-8,14H2,1H3,(H,25,26)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.6819 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 378.448 g/mol	logS: -5.93318	SlogP: 3.84737	Reactive groups: 0

Topological Properties
Globularity: 0.0589974	Sterimol/B1: 2.00257	Sterimol/B2: 2.94605	Sterimol/B3: 5.26759
Sterimol/B4: 7.29218	Sterimol/L: 17.8067

Surface and Volume Properties
Accessible surface: 637.92	Positive charged surface: 426.222	Negative charged surface: 207.363	Volume: 372.75
Hydrophobic surface: 546.985	Hydrophilic surface: 90.935

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:

MMs03070380
PUBCHEM-ZINC03752659