MMsINC Database Search


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MMsINC code: MMs01001180

Type: Neutral
Formula: C₁₈H₁₆ClNO₃

SMILES:

Clc1ccc(OCCn2cc(c3c2cccc3)C(O)=O)cc1C

InChI:

InChI=1/C18H16ClNO3/c1-12-10-13(6-7-16(12)19)23-9-8-20-11-15(18(21)22)14-4-2-3-5-17(14)20/h2-7,10-11H,8-9H2,1H3,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.5375 kcal/mol

Physical Properties
Molecular Weight: 329.783 g/mol	logS: -4.27767	SlogP: 4.64672	Reactive groups: 0

Topological Properties
Globularity: 0.0791377	Sterimol/B1: 3.11927	Sterimol/B2: 5.05323	Sterimol/B3: 5.37125
Sterimol/B4: 5.50249	Sterimol/L: 16.387

Surface and Volume Properties
Accessible surface: 576.606	Positive charged surface: 301.535	Negative charged surface: 269.706	Volume: 305.875
Hydrophobic surface: 463.703	Hydrophilic surface: 112.903

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

MMs01001181
CHEMDIV-ZINC06721555