MMsINC Database Search


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MMsINC code: MMs02315631

Type: Neutral
Formula: C₁₆H₁₄O₂

SMILES:

O1C(Cc2ccccc2)C(c2ccccc2)C1=O

InChI:

InChI=1/C16H14O2/c17-16-15(13-9-5-2-6-10-13)14(18-16)11-12-7-3-1-4-8-12/h1-10,14-15H,11H2/t14-,15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.3395 kcal/mol

Physical Properties
Molecular Weight: 238.286 g/mol	logS: -3.68085	SlogP: 2.93827	Reactive groups: 0

Topological Properties
Globularity: 0.124265	Sterimol/B1: 3.38017	Sterimol/B2: 3.43431	Sterimol/B3: 4.34756
Sterimol/B4: 6.07299	Sterimol/L: 14.1947

Surface and Volume Properties
Accessible surface: 477.268	Positive charged surface: 226.638	Negative charged surface: 230.14	Volume: 241.125
Hydrophobic surface: 416.861	Hydrophilic surface: 60.407

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.