MMsINC Database Search


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MMsINC code: MMs00799560

Type: Neutral
Formula: C₁₅H₁₂ClNO₃

SMILES:

Clc1ccccc1NC(=O)c1cc(OC(=O)C)ccc1

InChI:

InChI=1/C15H12ClNO3/c1-10(18)20-12-6-4-5-11(9-12)15(19)17-14-8-3-2-7-13(14)16/h2-9H,1H3,(H,17,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.491 kcal/mol

Physical Properties
Molecular Weight: 289.718 g/mol	logS: -4.44268	SlogP: 3.5176	Reactive groups: 0

Topological Properties
Globularity: 0.014349	Sterimol/B1: 2.65325	Sterimol/B2: 2.81006	Sterimol/B3: 3.12006
Sterimol/B4: 6.62792	Sterimol/L: 16.261

Surface and Volume Properties
Accessible surface: 515.671	Positive charged surface: 248.477	Negative charged surface: 267.194	Volume: 261.75
Hydrophobic surface: 441.109	Hydrophilic surface: 74.562

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.