MMsINC Database Search


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MMsINC code: MMs02311338

Type: Neutral
Formula: C₁₂H₁₆O₃

SMILES:

O1C(OCC1COCC)c1ccccc1

InChI:

InChI=1/C12H16O3/c1-2-13-8-11-9-14-12(15-11)10-6-4-3-5-7-10/h3-7,11-12H,2,8-9H2,1H3/t11-,12+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.4754 kcal/mol

Physical Properties
Molecular Weight: 208.257 g/mol	logS: -2.14314	SlogP: 2.2326	Reactive groups: 0

Topological Properties
Globularity: 0.0468308	Sterimol/B1: 2.58733	Sterimol/B2: 3.01037	Sterimol/B3: 3.28282
Sterimol/B4: 6.60218	Sterimol/L: 14.2056

Surface and Volume Properties
Accessible surface: 458.51	Positive charged surface: 323.368	Negative charged surface: 135.142	Volume: 213.25
Hydrophobic surface: 410.242	Hydrophilic surface: 48.268

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.