MMsINC Database Search


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MMsINC code: MMs03507134

Type: Neutral
Formula: C₁₃H₁₆O₃

SMILES:

O1c2c(cc(cc2)C(O)C)C(=O)CC1(C)C

InChI:

InChI=1/C13H16O3/c1-8(14)9-4-5-12-10(6-9)11(15)7-13(2,3)16-12/h4-6,8,14H,7H2,1-3H3/t8-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.8565 kcal/mol

Physical Properties
Molecular Weight: 220.268 g/mol	logS: -2.52358	SlogP: 2.5792	Reactive groups: 0

Topological Properties
Globularity: 0.0999793	Sterimol/B1: 2.45562	Sterimol/B2: 4.27722	Sterimol/B3: 4.38808
Sterimol/B4: 4.53106	Sterimol/L: 13.1382

Surface and Volume Properties
Accessible surface: 434.185	Positive charged surface: 276.803	Negative charged surface: 157.382	Volume: 220.5
Hydrophobic surface: 289.801	Hydrophilic surface: 144.384

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.