MMsINC Database Search


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MMsINC code: MMs00770131

Type: Neutral
Formula: C₁₇H₂₅NO₂

SMILES:

O(CC(O)CNC1CCCC1)c1cc2CCCc2cc1

InChI:

InChI=1/C17H25NO2/c19-16(11-18-15-6-1-2-7-15)12-20-17-9-8-13-4-3-5-14(13)10-17/h8-10,15-16,18-19H,1-7,11-12H2/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.9727 kcal/mol

Physical Properties
Molecular Weight: 275.392 g/mol	logS: -3.3166	SlogP: 2.44714	Reactive groups: 0

Topological Properties
Globularity: 0.0291533	Sterimol/B1: 3.12736	Sterimol/B2: 3.45389	Sterimol/B3: 3.59657
Sterimol/B4: 4.72766	Sterimol/L: 19.0024

Surface and Volume Properties
Accessible surface: 573.601	Positive charged surface: 428.756	Negative charged surface: 144.845	Volume: 291.5
Hydrophobic surface: 516.455	Hydrophilic surface: 57.146

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

MMs00770132
CHEMBRIDGE-ZINC04482359