MMsINC Database Search


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MMsINC code: MMs02325951

Type: Neutral
Formula: C₁₀H₂₁NO₂

SMILES:

OC(=O)C(NCCCC)C(CC)C

InChI:

InChI=1/C10H21NO2/c1-4-6-7-11-9(10(12)13)8(3)5-2/h8-9,11H,4-7H2,1-3H3,(H,12,13)/t8-,9+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=21.8157 kcal/mol

Physical Properties
Molecular Weight: 187.283 g/mol	logS: -1.64349	SlogP: 1.8754	Reactive groups: 0

Topological Properties
Globularity: 0.107223	Sterimol/B1: 3.07241	Sterimol/B2: 3.46509	Sterimol/B3: 3.65753
Sterimol/B4: 6.18975	Sterimol/L: 13.297

Surface and Volume Properties
Accessible surface: 439.486	Positive charged surface: 319.842	Negative charged surface: 119.643	Volume: 209.125
Hydrophobic surface: 291.782	Hydrophilic surface: 147.704

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.