MMsINC Database Search


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MMsINC code: MMs00630157

Type: Neutral
Formula: C₁₄H₁₂O₃

SMILES:

O1c2c(c3occ(c3c(c2)C)C)C(=CC1=O)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.5947 kcal/mol

Physical Properties
Molecular Weight: 228.247 g/mol	logS: -5.18112	SlogP: 3.37194	Reactive groups: 0

Topological Properties
Globularity: 0.0214457	Sterimol/B1: 2.10528	Sterimol/B2: 2.51248	Sterimol/B3: 2.66898
Sterimol/B4: 6.76213	Sterimol/L: 11.8123

Surface and Volume Properties
Accessible surface: 422.893	Positive charged surface: 230.923	Negative charged surface: 186.194	Volume: 216.375
Hydrophobic surface: 354.897	Hydrophilic surface: 67.996

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.