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MMsINC code: MMs01207766

Type: Neutral
Formula: C₁₈H₁₅ClNO₃-

SMILES:

Clc1ccccc1C(CC(=O)[O-])c1c2cc(OC)ccc2[nH]c1

InChI:

InChI=1/C18H16ClNO3/c1-23-11-6-7-17-14(8-11)15(10-20-17)13(9-18(21)22)12-4-2-3-5-16(12)19/h2-8,10,13,20H,9H2,1H3,(H,21,22)/p-1/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.6474 kcal/mol

Physical Properties
Molecular Weight: 328.775 g/mol	logS: -4.27515	SlogP: 3.1018	Reactive groups: 0

Topological Properties
Globularity: 0.196243	Sterimol/B1: 2.69115	Sterimol/B2: 4.17661	Sterimol/B3: 6.18837
Sterimol/B4: 6.68321	Sterimol/L: 14.565

Surface and Volume Properties
Accessible surface: 542.587	Positive charged surface: 298.017	Negative charged surface: 243.733	Volume: 302.875
Hydrophobic surface: 409.846	Hydrophilic surface: 132.741

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 2	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

MMs01207767
COMGENEX-ZINC06775581