MMsINC Database Search


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MMsINC code: MMs03707759

Type: Neutral
Formula: C₁₁H₁₇NO₂

SMILES:

O(C(CNCCO)c1ccccc1)C

InChI:

InChI=1/C11H17NO2/c1-14-11(9-12-7-8-13)10-5-3-2-4-6-10/h2-6,11-13H,7-9H2,1H3/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.7836 kcal/mol

Physical Properties
Molecular Weight: 195.262 g/mol	logS: -1.06548	SlogP: 1.0515	Reactive groups: 0

Topological Properties
Globularity: 0.12325	Sterimol/B1: 2.33768	Sterimol/B2: 3.59783	Sterimol/B3: 3.69977
Sterimol/B4: 6.31597	Sterimol/L: 13.578

Surface and Volume Properties
Accessible surface: 445.649	Positive charged surface: 342.839	Negative charged surface: 102.81	Volume: 208.125
Hydrophobic surface: 377.074	Hydrophilic surface: 68.575

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs03707760
PUBCHEM-ZINC06403155