MMsINC Database Search


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MMsINC code: MMs00165260

Type: Neutral
Formula: C₁₁H₁₇NO₂

SMILES:

O(CC(O)CNc1ccc(cc1)C)C

InChI:

InChI=1/C11H17NO2/c1-9-3-5-10(6-4-9)12-7-11(13)8-14-2/h3-6,11-13H,7-8H2,1-2H3/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.1205 kcal/mol

Physical Properties
Molecular Weight: 195.262 g/mol	logS: -1.59536	SlogP: 1.41422	Reactive groups: 0

Topological Properties
Globularity: 0.0283376	Sterimol/B1: 2.54508	Sterimol/B2: 2.99915	Sterimol/B3: 3.22394
Sterimol/B4: 4.75586	Sterimol/L: 15.8483

Surface and Volume Properties
Accessible surface: 450.26	Positive charged surface: 326.266	Negative charged surface: 123.994	Volume: 209.375
Hydrophobic surface: 381.117	Hydrophilic surface: 69.143

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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: no related molecules available.