MMsINC Database Search


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MMsINC code: MMs02825550

Type: Neutral
Formula: C₁₁H₁₆O₃

SMILES:

o1cccc1C(OCCCCCC)=O

InChI:

InChI=1/C11H16O3/c1-2-3-4-5-8-14-11(12)10-7-6-9-13-10/h6-7,9H,2-5,8H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=19.5122 kcal/mol

Physical Properties
Molecular Weight: 196.246 g/mol	logS: -3.59282	SlogP: 3.0167	Reactive groups: 0

Topological Properties
Globularity: 0.0180735	Sterimol/B1: 2.37524	Sterimol/B2: 2.37641	Sterimol/B3: 3.36764
Sterimol/B4: 4.32973	Sterimol/L: 17.0041

Surface and Volume Properties
Accessible surface: 456.329	Positive charged surface: 297.632	Negative charged surface: 158.696	Volume: 204
Hydrophobic surface: 378.401	Hydrophilic surface: 77.928

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.