MMsINC Database Search


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MMsINC code: MMs03400510

Type: Neutral
Formula: C₁₁H₁₆O₂

SMILES:

O(COCCCC)c1ccccc1

InChI:

InChI=1/C11H16O2/c1-2-3-9-12-10-13-11-7-5-4-6-8-11/h4-8H,2-3,9-10H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.91 kcal/mol

Physical Properties
Molecular Weight: 180.247 g/mol	logS: -2.3276	SlogP: 2.8396	Reactive groups: 0

Topological Properties
Globularity: 0.113146	Sterimol/B1: 2.43567	Sterimol/B2: 3.72601	Sterimol/B3: 4.0147
Sterimol/B4: 5.71454	Sterimol/L: 13.3592

Surface and Volume Properties
Accessible surface: 430.207	Positive charged surface: 303.117	Negative charged surface: 127.09	Volume: 198.375
Hydrophobic surface: 377.966	Hydrophilic surface: 52.241

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.