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MMsINC code: MMs03068327

Type: Neutral
Formula: C₁₇H₁₄ClNO₂

SMILES:

Clc1c2c([nH]c(-c3ccccc3)c2CC(O)=O)c(cc1)C

InChI:

InChI=1/C17H14ClNO2/c1-10-7-8-13(18)15-12(9-14(20)21)17(19-16(10)15)11-5-3-2-4-6-11/h2-8,19H,9H2,1H3,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.2674 kcal/mol

Physical Properties
Molecular Weight: 299.757 g/mol	logS: -4.99559	SlogP: 4.42379	Reactive groups: 0

Topological Properties
Globularity: 0.0628947	Sterimol/B1: 2.31194	Sterimol/B2: 2.67687	Sterimol/B3: 3.63585
Sterimol/B4: 8.11366	Sterimol/L: 13.7387

Surface and Volume Properties
Accessible surface: 503.952	Positive charged surface: 253.279	Negative charged surface: 246.93	Volume: 275.375
Hydrophobic surface: 413.295	Hydrophilic surface: 90.657

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 2	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

MMs03068328
PUBCHEM-ZINC03746244