MMsINC Database Search


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MMsINC code: MMs02348686

Type: Neutral
Formula: C₁₃H₁₂O

SMILES:

O=C(C)c1c2c(cccc2)c(cc1)C

InChI:

InChI=1/C13H12O/c1-9-7-8-12(10(2)14)13-6-4-3-5-11(9)13/h3-8H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.4069 kcal/mol

Physical Properties
Molecular Weight: 184.238 g/mol	logS: -4.04895	SlogP: 3.35082	Reactive groups: 0

Topological Properties
Globularity: 0.020301	Sterimol/B1: 2.27562	Sterimol/B2: 2.51576	Sterimol/B3: 2.54098
Sterimol/B4: 7.47418	Sterimol/L: 11.0282

Surface and Volume Properties
Accessible surface: 382.73	Positive charged surface: 207.782	Negative charged surface: 164.327	Volume: 190.875
Hydrophobic surface: 351.009	Hydrophilic surface: 31.721

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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: no related molecules available.