MMsINC Database Search


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MMsINC code: MMs03176963

Type: Neutral
Formula: C₁₃H₁₆O₃

SMILES:

O(C(=O)C)C1C2CC=CCC2(C=CC1=O)C

InChI:

InChI=1/C13H16O3/c1-9(14)16-12-10-5-3-4-7-13(10,2)8-6-11(12)15/h3-4,6,8,10,12H,5,7H2,1-2H3/t10-,12-,13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.1555 kcal/mol

Physical Properties
Molecular Weight: 220.268 g/mol	logS: -2.07206	SlogP: 2.0295	Reactive groups: 1

Topological Properties
Globularity: 0.141688	Sterimol/B1: 2.96683	Sterimol/B2: 3.69034	Sterimol/B3: 4.15375
Sterimol/B4: 5.90091	Sterimol/L: 12.0233

Surface and Volume Properties
Accessible surface: 422.25	Positive charged surface: 258.096	Negative charged surface: 164.153	Volume: 217
Hydrophobic surface: 298.891	Hydrophilic surface: 123.359

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

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.