MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs02677434

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-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.1716 kcal/mol

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

Topological Properties
Globularity: 0.0367488	Sterimol/B1: 2.92354	Sterimol/B2: 2.96471	Sterimol/B3: 3.65316
Sterimol/B4: 5.05323	Sterimol/L: 12.2711

Surface and Volume Properties
Accessible surface: 398.697	Positive charged surface: 236.32	Negative charged surface: 162.377	Volume: 207.625
Hydrophobic surface: 304.415	Hydrophilic surface: 94.282

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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.