MMsINC Database Search


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MMsINC code: MMs00587508

Type: Neutral
Formula: C₁₄H₁₂O₃

SMILES:

O1c2c(cc3c(occ3C)c2)C(C)=C(C)C1=O

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.2888 kcal/mol

Physical Properties
Molecular Weight: 228.247 g/mol	logS: -4.72415	SlogP: 3.45362	Reactive groups: 0

Topological Properties
Globularity: 0.0174859	Sterimol/B1: 2.10233	Sterimol/B2: 2.37442	Sterimol/B3: 2.51205
Sterimol/B4: 6.47103	Sterimol/L: 13.065

Surface and Volume Properties
Accessible surface: 427.736	Positive charged surface: 230.608	Negative charged surface: 191.323	Volume: 216.125
Hydrophobic surface: 357.31	Hydrophilic surface: 70.426

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.