MMsINC Database Search


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MMsINC code: MMs00838965

Type: Neutral
Formula: C₁₄H₁₄O₃

SMILES:

O1C(=CC(OC12CCCC2)=O)c1ccccc1

InChI:

InChI=1/C14H14O3/c15-13-10-12(11-6-2-1-3-7-11)16-14(17-13)8-4-5-9-14/h1-3,6-7,10H,4-5,8-9H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.0075 kcal/mol

Physical Properties
Molecular Weight: 230.263 g/mol	logS: -3.51956	SlogP: 2.8712	Reactive groups: 0

Topological Properties
Globularity: 0.0885748	Sterimol/B1: 3.39451	Sterimol/B2: 3.40424	Sterimol/B3: 3.50074
Sterimol/B4: 6.33798	Sterimol/L: 13.0838

Surface and Volume Properties
Accessible surface: 440.442	Positive charged surface: 253.906	Negative charged surface: 186.536	Volume: 223.75
Hydrophobic surface: 379.672	Hydrophilic surface: 60.77

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