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NCID-ZINC01622958

MMsINC code: MMs02270506

Type: Ionized
Formula: C₂₆H₂₅O₃-

SMILES:

O=C(C)c1c2CC3(Cc4c(C3)cc3c(CCC3)c4C(=O)[O-])Cc2cc2c1CCC2

InChI:

InChI=1/C26H26O3/c1-14(27)23-19-6-2-4-15(19)8-17-10-26(12-21(17)23)11-18-9-16-5-3-7-20(16)24(25(28)29)22(18)13-26/h8-9H,2-7,10-13H2,1H3,(H,28,29)/p-1/t26-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.944 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 385.483 g/mol	logS: -8.39932	SlogP: 3.11366	Reactive groups: 0

Topological Properties
Globularity: 0.0812505	Sterimol/B1: 2.07369	Sterimol/B2: 3.2598	Sterimol/B3: 5.28817
Sterimol/B4: 8.12062	Sterimol/L: 17.651

Surface and Volume Properties
Accessible surface: 635.966	Positive charged surface: 416.232	Negative charged surface: 219.734	Volume: 380.625
Hydrophobic surface: 530.061	Hydrophilic surface: 105.905

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

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:

MMs02270505
NCID-ZINC01622958