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MMsINC code: MMs01085781

Type: Neutral
Formula: C₁₄H₁₄ClNO₃

SMILES:

Clc1ccccc1NC(=O)C1CC=CCC1C(O)=O

InChI:

InChI=1/C14H14ClNO3/c15-11-7-3-4-8-12(11)16-13(17)9-5-1-2-6-10(9)14(18)19/h1-4,7-10H,5-6H2,(H,16,17)(H,18,19)/t9-,10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.6862 kcal/mol

Physical Properties
Molecular Weight: 279.723 g/mol	logS: -2.24856	SlogP: 2.9455	Reactive groups: 0

Topological Properties
Globularity: 0.0870698	Sterimol/B1: 2.26442	Sterimol/B2: 4.41633	Sterimol/B3: 5.15008
Sterimol/B4: 5.31181	Sterimol/L: 14.1383

Surface and Volume Properties
Accessible surface: 481.384	Positive charged surface: 260.08	Negative charged surface: 221.304	Volume: 249.75
Hydrophobic surface: 358.355	Hydrophilic surface: 123.029

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs01085782
CHEMSTAR-ZINC03863547