MMsINC Database Search


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MMsINC code: MMs03523254

Type: Neutral
Formula: C₁₄H₁₂O₃

SMILES:

O1c2c(cc(c3occ(c23)C)C)C(=CC1=O)C

InChI:

InChI=1/C14H12O3/c1-7-5-11(15)17-14-10(7)4-8(2)13-12(14)9(3)6-16-13/h4-6H,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.0639 kcal/mol

Physical Properties
Molecular Weight: 228.247 g/mol	logS: -4.86767	SlogP: 3.37194	Reactive groups: 0

Topological Properties
Globularity: 0.0249341	Sterimol/B1: 1.969	Sterimol/B2: 2.51224	Sterimol/B3: 2.5181
Sterimol/B4: 9.27746	Sterimol/L: 11.9392

Surface and Volume Properties
Accessible surface: 431.372	Positive charged surface: 239.057	Negative charged surface: 186.503	Volume: 218.75
Hydrophobic surface: 366.318	Hydrophilic surface: 65.054

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.