MMsINC Database Search


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MMsINC code: MMs00547493

Type: Neutral
Formula: C₁₅H₁₂ClNO₃

SMILES:

Clc1cc(ccc1)C(=O)c1cc2OCCOc2cc1N

InChI:

InChI=1/C15H12ClNO3/c16-10-3-1-2-9(6-10)15(18)11-7-13-14(8-12(11)17)20-5-4-19-13/h1-3,6-8H,4-5,17H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.8491 kcal/mol

Physical Properties
Molecular Weight: 289.718 g/mol	logS: -4.16246	SlogP: 2.9244	Reactive groups: 0

Topological Properties
Globularity: 0.13396	Sterimol/B1: 2.9166	Sterimol/B2: 4.03459	Sterimol/B3: 5.1398
Sterimol/B4: 5.5228	Sterimol/L: 14.4332

Surface and Volume Properties
Accessible surface: 493.074	Positive charged surface: 279.986	Negative charged surface: 213.088	Volume: 253.625
Hydrophobic surface: 396.877	Hydrophilic surface: 96.197

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.