MMsINC Database Search


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MMsINC code: MMs02230781

Type: Neutral
Formula: C₁₄H₁₄O₄

SMILES:

OC1(c2c(cccc2)C(=O)C=C1C)CC(OC)=O

InChI:

InChI=1/C14H14O4/c1-9-7-12(15)10-5-3-4-6-11(10)14(9,17)8-13(16)18-2/h3-7,17H,8H2,1-2H3/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.8558 kcal/mol

Physical Properties
Molecular Weight: 246.262 g/mol	logS: -2.42251	SlogP: 1.8914	Reactive groups: 1

Topological Properties
Globularity: 0.422701	Sterimol/B1: 2.4496	Sterimol/B2: 4.25523	Sterimol/B3: 4.34038
Sterimol/B4: 7.8379	Sterimol/L: 10.5946

Surface and Volume Properties
Accessible surface: 432.957	Positive charged surface: 273.46	Negative charged surface: 159.498	Volume: 229.125
Hydrophobic surface: 350.828	Hydrophilic surface: 82.129

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.