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MMsINC code: MMs01215198

Type: Neutral
Formula: C₁₉H₁₈ClNO₂

SMILES:

Clc1ccccc1C(CC(O)=O)c1c2c([nH]c1)c(ccc2)CC

InChI:

InChI=1/C19H18ClNO2/c1-2-12-6-5-8-14-16(11-21-19(12)14)15(10-18(22)23)13-7-3-4-9-17(13)20/h3-9,11,15,21H,2,10H2,1H3,(H,22,23)/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.1499 kcal/mol

Physical Properties
Molecular Weight: 327.811 g/mol	logS: -4.64001	SlogP: 4.99027	Reactive groups: 0

Topological Properties
Globularity: 0.217774	Sterimol/B1: 2.773	Sterimol/B2: 3.25987	Sterimol/B3: 5.2895
Sterimol/B4: 8.27421	Sterimol/L: 13.2066

Surface and Volume Properties
Accessible surface: 549.411	Positive charged surface: 299.047	Negative charged surface: 247.591	Volume: 310.75
Hydrophobic surface: 415.487	Hydrophilic surface: 133.924

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 2	Acid groups: 0	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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Ions/Tautomers related molecules

MMs01215199
COMGENEX-ZINC06836634