MMsINC Database Search


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MMsINC code: MMs02331763

Type: Neutral
Formula: C₁₃H₁₂O₂

SMILES:

OC(=O)Cc1c2cc(ccc2ccc1)C

InChI:

InChI=1/C13H12O2/c1-9-5-6-10-3-2-4-11(8-13(14)15)12(10)7-9/h2-7H,8H2,1H3,(H,14,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.4047 kcal/mol

Physical Properties
Molecular Weight: 200.237 g/mol	logS: -3.76755	SlogP: 2.77529	Reactive groups: 0

Topological Properties
Globularity: 0.0848814	Sterimol/B1: 2.63681	Sterimol/B2: 3.01093	Sterimol/B3: 3.55097
Sterimol/B4: 7.03122	Sterimol/L: 10.2758

Surface and Volume Properties
Accessible surface: 404.57	Positive charged surface: 228.212	Negative charged surface: 167.543	Volume: 198.125
Hydrophobic surface: 315.026	Hydrophilic surface: 89.544

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs02331764
NCID-ZINC01702423