MMsINC Database Search


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MMsINC code: MMs02319353

Type: Neutral
Formula: C₁₈H₁₆ClNO

SMILES:

Clc1c(C)c(ccc1CC(=O)c1c2c([nH]c1)cccc2)C

InChI:

InChI=1/C18H16ClNO/c1-11-7-8-13(18(19)12(11)2)9-17(21)15-10-20-16-6-4-3-5-14(15)16/h3-8,10,20H,9H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.1342 kcal/mol

Physical Properties
Molecular Weight: 297.785 g/mol	logS: -5.17774	SlogP: 4.86351	Reactive groups: 0

Topological Properties
Globularity: 0.0830233	Sterimol/B1: 3.26091	Sterimol/B2: 4.09556	Sterimol/B3: 4.95842
Sterimol/B4: 5.28776	Sterimol/L: 15.7971

Surface and Volume Properties
Accessible surface: 525.805	Positive charged surface: 272.74	Negative charged surface: 247.8	Volume: 286.625
Hydrophobic surface: 462.143	Hydrophilic surface: 63.662

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	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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Ions/Tautomers related molecules: no related molecules available.