MMsINC Database Search


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MMsINC code: MMs02631127

Type: Neutral
Formula: C₁₇H₁₄ClNO₃

SMILES:

Clc1ccc(cc1)\C=C\C(=O)Nc1ccccc1C(OC)=O

InChI:

InChI=1/C17H14ClNO3/c1-22-17(21)14-4-2-3-5-15(14)19-16(20)11-8-12-6-9-13(18)10-7-12/h2-11H,1H3,(H,19,20)/b11-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.3243 kcal/mol

Physical Properties
Molecular Weight: 315.756 g/mol	logS: -4.97671	SlogP: 3.7785	Reactive groups: 0

Topological Properties
Globularity: 0.0200449	Sterimol/B1: 1.969	Sterimol/B2: 2.29935	Sterimol/B3: 3.24395
Sterimol/B4: 8.93492	Sterimol/L: 17.128

Surface and Volume Properties
Accessible surface: 566.107	Positive charged surface: 297.007	Negative charged surface: 269.1	Volume: 290.25
Hydrophobic surface: 498.956	Hydrophilic surface: 67.151

Pharmacophoric Properties
Hydrogen bond donors: 1	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: no related molecules available.