MMsINC Database Search


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MMsINC code: MMs02214108

Type: Neutral
Formula: C₁₃H₁₆O₃

SMILES:

O(C)c1ccc(cc1)C1CC1C(OCC)=O

InChI:

InChI=1/C13H16O3/c1-3-16-13(14)12-8-11(12)9-4-6-10(15-2)7-5-9/h4-7,11-12H,3,8H2,1-2H3/t11-,12+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.6594 kcal/mol

Physical Properties
Molecular Weight: 220.268 g/mol	logS: -2.18732	SlogP: 2.3618	Reactive groups: 0

Topological Properties
Globularity: 0.0684961	Sterimol/B1: 2.33607	Sterimol/B2: 2.4432	Sterimol/B3: 5.06651
Sterimol/B4: 5.11223	Sterimol/L: 16.5796

Surface and Volume Properties
Accessible surface: 477.622	Positive charged surface: 323.612	Negative charged surface: 154.01	Volume: 225.625
Hydrophobic surface: 386.028	Hydrophilic surface: 91.594

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.