MMsINC Database Search


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MMsINC code: MMs00420486

Type: Neutral
Formula: C₁₃H₁₄O₃

SMILES:

O1CCC(=CC1)COc1ccc(cc1)C=O

InChI:

InChI=1/C13H14O3/c14-9-11-1-3-13(4-2-11)16-10-12-5-7-15-8-6-12/h1-5,9H,6-8,10H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.9818 kcal/mol

Physical Properties
Molecular Weight: 218.252 g/mol	logS: -2.13018	SlogP: 2.2246	Reactive groups: 1

Topological Properties
Globularity: 0.0177235	Sterimol/B1: 2.67403	Sterimol/B2: 2.68971	Sterimol/B3: 2.75909
Sterimol/B4: 4.8861	Sterimol/L: 14.6917

Surface and Volume Properties
Accessible surface: 443.201	Positive charged surface: 308.585	Negative charged surface: 134.617	Volume: 215.125
Hydrophobic surface: 328.936	Hydrophilic surface: 114.265

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

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.