MMsINC Database Search


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MMsINC code: MMs00586709

Type: Neutral
Formula: C₁₆H₁₁ClO₃

SMILES:

Clc1cc(ccc1)COc1cc2OC(=O)C=Cc2cc1

InChI:

InChI=1/C16H11ClO3/c17-13-3-1-2-11(8-13)10-19-14-6-4-12-5-7-16(18)20-15(12)9-14/h1-9H,10H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.4481 kcal/mol

Physical Properties
Molecular Weight: 286.714 g/mol	logS: -5.32357	SlogP: 4.1176	Reactive groups: 0

Topological Properties
Globularity: 0.0573445	Sterimol/B1: 2.42976	Sterimol/B2: 3.95806	Sterimol/B3: 4.37377
Sterimol/B4: 5.92427	Sterimol/L: 16.3215

Surface and Volume Properties
Accessible surface: 505.858	Positive charged surface: 232.215	Negative charged surface: 273.643	Volume: 256.75
Hydrophobic surface: 429.775	Hydrophilic surface: 76.083

Pharmacophoric Properties
Hydrogen bond donors: 0	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.