MMsINC Database Search


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MMsINC code: MMs02301420

Type: Neutral
Formula: C₁₇H₁₅ClO₃

SMILES:

Clc1ccc(cc1)C(=O)CC(C(OC)=O)c1ccccc1

InChI:

InChI=1/C17H15ClO3/c1-21-17(20)15(12-5-3-2-4-6-12)11-16(19)13-7-9-14(18)10-8-13/h2-10,15H,11H2,1H3/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.1522 kcal/mol

Physical Properties
Molecular Weight: 302.757 g/mol	logS: -4.4181	SlogP: 3.8696	Reactive groups: 0

Topological Properties
Globularity: 0.0967256	Sterimol/B1: 2.10587	Sterimol/B2: 3.02273	Sterimol/B3: 4.56012
Sterimol/B4: 7.97219	Sterimol/L: 15.7253

Surface and Volume Properties
Accessible surface: 545.221	Positive charged surface: 293.654	Negative charged surface: 251.567	Volume: 284.125
Hydrophobic surface: 500.084	Hydrophilic surface: 45.137

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	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: no related molecules available.