MMsINC Database Search


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MMsINC code: MMs02634463

Type: Neutral
Formula: C₁₃H₁₂O₂

SMILES:

OC(=O)C(C)c1c2c(ccc1)cccc2

InChI:

InChI=1/C13H12O2/c1-9(13(14)15)11-8-4-6-10-5-2-3-7-12(10)11/h2-9H,1H3,(H,14,15)/t9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.3735 kcal/mol

Physical Properties
Molecular Weight: 200.237 g/mol	logS: -3.4954	SlogP: 3.0279	Reactive groups: 0

Topological Properties
Globularity: 0.133646	Sterimol/B1: 2.39357	Sterimol/B2: 4.49419	Sterimol/B3: 5.09847
Sterimol/B4: 5.24112	Sterimol/L: 11.3026

Surface and Volume Properties
Accessible surface: 401.815	Positive charged surface: 218.648	Negative charged surface: 172.611	Volume: 200.5
Hydrophobic surface: 297.107	Hydrophilic surface: 104.708

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

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

MMs02634464
PUBCHEM-ZINC00130075