MMsINC Database Search


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MMsINC code: MMs02445101

Type: Neutral
Formula: C₁₄H₁₄O₃

SMILES:

O=C1C(CCc2ccccc2)C(=O)C(=O)C1C

InChI:

InChI=1/C14H14O3/c1-9-12(15)11(14(17)13(9)16)8-7-10-5-3-2-4-6-10/h2-6,9,11H,7-8H2,1H3/t9-,11+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.2345 kcal/mol

Physical Properties
Molecular Weight: 230.263 g/mol	logS: -2.91819	SlogP: 1.59237	Reactive groups: 0

Topological Properties
Globularity: 0.12604	Sterimol/B1: 2.4471	Sterimol/B2: 3.12771	Sterimol/B3: 4.59705
Sterimol/B4: 5.58475	Sterimol/L: 13.1519

Surface and Volume Properties
Accessible surface: 444.573	Positive charged surface: 240.392	Negative charged surface: 204.18	Volume: 225.125
Hydrophobic surface: 308.262	Hydrophilic surface: 136.311

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.