MMsINC Database Search


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MMsINC code: MMs01267715

Type: Neutral
Formula: C₁₁H₁₅NO₂

SMILES:

O(CC(O)CN1CC1)c1ccccc1

InChI:

InChI=1/C11H15NO2/c13-10(8-12-6-7-12)9-14-11-4-2-1-3-5-11/h1-5,10,13H,6-9H2/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.672 kcal/mol

Physical Properties
Molecular Weight: 193.246 g/mol	logS: -1.27945	SlogP: 0.7419	Reactive groups: 1

Topological Properties
Globularity: 0.0424106	Sterimol/B1: 2.85459	Sterimol/B2: 2.90122	Sterimol/B3: 3.37825
Sterimol/B4: 4.38466	Sterimol/L: 14.5704

Surface and Volume Properties
Accessible surface: 435.508	Positive charged surface: 269.22	Negative charged surface: 166.288	Volume: 201.75
Hydrophobic surface: 381.522	Hydrophilic surface: 53.986

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs01267716
ENAMINE-ZINC02638994