MMsINC Database Search


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MMsINC code: MMs02267048

Type: Neutral
Formula: C₁₄H₁₄O₃

SMILES:

O1c2c(C=CC1=O)ccc(O)c2CC=C(C)C

InChI:

InChI=1/C14H14O3/c1-9(2)3-6-11-12(15)7-4-10-5-8-13(16)17-14(10)11/h3-5,7-8,15H,6H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.2629 kcal/mol

Physical Properties
Molecular Weight: 230.263 g/mol	logS: -4.22801	SlogP: 2.83307	Reactive groups: 0

Topological Properties
Globularity: 0.140662	Sterimol/B1: 2.39137	Sterimol/B2: 4.44849	Sterimol/B3: 4.75572
Sterimol/B4: 6.02768	Sterimol/L: 11.705

Surface and Volume Properties
Accessible surface: 442.354	Positive charged surface: 266.932	Negative charged surface: 175.422	Volume: 226.25
Hydrophobic surface: 338.108	Hydrophilic surface: 104.246

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.