MMsINC Database Search


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MMsINC code: MMs02279660

Type: Neutral
Formula: C₁₉H₁₁ClO₂

SMILES:

Cl\C(=C/1\OC(=O)c2c\1cccc2)\c1c2c(ccc1)cccc2

InChI:

InChI=1/C19H11ClO2/c20-17(14-11-5-7-12-6-1-2-8-13(12)14)18-15-9-3-4-10-16(15)19(21)22-18/h1-11H/b18-17-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.155 kcal/mol

Physical Properties
Molecular Weight: 306.748 g/mol	logS: -7.2572	SlogP: 5.0748	Reactive groups: 0

Topological Properties
Globularity: 0.295975	Sterimol/B1: 2.44958	Sterimol/B2: 2.92861	Sterimol/B3: 5.24001
Sterimol/B4: 7.79483	Sterimol/L: 12.0517

Surface and Volume Properties
Accessible surface: 496.657	Positive charged surface: 225.136	Negative charged surface: 266.052	Volume: 278.25
Hydrophobic surface: 429.925	Hydrophilic surface: 66.732

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.