MMsINC Database Search


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MMsINC code: MMs00629012

Type: Neutral
Formula: C₁₇H₁₄ClNO₃

SMILES:

Clc1cc(ccc1)\C=C\C(=O)Nc1ccccc1C(OC)=O

InChI:

InChI=1/C17H14ClNO3/c1-22-17(21)14-7-2-3-8-15(14)19-16(20)10-9-12-5-4-6-13(18)11-12/h2-11H,1H3,(H,19,20)/b10-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.781 kcal/mol

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

Topological Properties
Globularity: 0.0215727	Sterimol/B1: 1.969	Sterimol/B2: 2.27315	Sterimol/B3: 4.02182
Sterimol/B4: 8.92535	Sterimol/L: 15.9818

Surface and Volume Properties
Accessible surface: 568.717	Positive charged surface: 298.225	Negative charged surface: 270.492	Volume: 291.5
Hydrophobic surface: 501.567	Hydrophilic surface: 67.15

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.