MMsINC Database Search


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MMsINC code: MMs02677433

Type: Neutral
Formula: C₁₄H₁₂O₂

SMILES:

O=C1C2C(CC=CC2)C(=O)c2c1cccc2

InChI:

InChI=1/C14H12O2/c15-13-9-5-1-2-6-10(9)14(16)12-8-4-3-7-11(12)13/h1-6,11-12H,7-8H2/t11-,12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.1649 kcal/mol

Physical Properties
Molecular Weight: 212.248 g/mol	logS: -2.075	SlogP: 2.648	Reactive groups: 0

Topological Properties
Globularity: 0.036751	Sterimol/B1: 2.92545	Sterimol/B2: 2.96315	Sterimol/B3: 3.65336
Sterimol/B4: 5.05255	Sterimol/L: 12.2704

Surface and Volume Properties
Accessible surface: 398.816	Positive charged surface: 236.492	Negative charged surface: 162.324	Volume: 207.625
Hydrophobic surface: 305.671	Hydrophilic surface: 93.145

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.