MMsINC Database Search


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MMsINC code: MMs02241643

Type: Neutral
Formula: C₂₀H₁₇ClO₃

SMILES:

Clc1c2c(C(=O)C3C(CC(C)=C(C3)C)C2=O)c(O)c2c1cccc2

InChI:

InChI=1/C20H17ClO3/c1-9-7-13-14(8-10(9)2)20(24)16-15(19(13)23)17(21)11-5-3-4-6-12(11)18(16)22/h3-6,13-14,22H,7-8H2,1-2H3/t13-,14+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.79 kcal/mol

Physical Properties
Molecular Weight: 340.806 g/mol	logS: -4.98602	SlogP: 4.9404	Reactive groups: 0

Topological Properties
Globularity: 0.117217	Sterimol/B1: 2.26273	Sterimol/B2: 4.94325	Sterimol/B3: 5.07743
Sterimol/B4: 6.17784	Sterimol/L: 15.2083

Surface and Volume Properties
Accessible surface: 524.296	Positive charged surface: 293.685	Negative charged surface: 220.326	Volume: 306.25
Hydrophobic surface: 438.776	Hydrophilic surface: 85.52

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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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Ions/Tautomers related molecules: no related molecules available.