MMsINC Database Search


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MMsINC code: MMs00775508

Type: Neutral
Formula: C₁₅H₁₄ClNO₃

SMILES:

Clc1ccc(OCC(=O)Nc2cc(ccc2O)C)cc1

InChI:

InChI=1/C15H14ClNO3/c1-10-2-7-14(18)13(8-10)17-15(19)9-20-12-5-3-11(16)4-6-12/h2-8,18H,9H2,1H3,(H,17,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.5112 kcal/mol

Physical Properties
Molecular Weight: 291.734 g/mol	logS: -4.27795	SlogP: 3.37152	Reactive groups: 0

Topological Properties
Globularity: 0.0180419	Sterimol/B1: 2.17863	Sterimol/B2: 2.51517	Sterimol/B3: 2.92505
Sterimol/B4: 7.0795	Sterimol/L: 17.6214

Surface and Volume Properties
Accessible surface: 532.143	Positive charged surface: 286.555	Negative charged surface: 245.588	Volume: 265.5
Hydrophobic surface: 435.971	Hydrophilic surface: 96.172

Pharmacophoric Properties
Hydrogen bond donors: 2	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.