MMsINC Database Search


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MMsINC code: MMs02308031

Type: Neutral
Formula: C₉H₁₇NO₂

SMILES:

OC(=O)C(N)CC1CCCC1C

InChI:

InChI=1/C9H17NO2/c1-6-3-2-4-7(6)5-8(10)9(11)12/h6-8H,2-5,10H2,1H3,(H,11,12)/t6-,7+,8-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.8045 kcal/mol

Physical Properties
Molecular Weight: 171.24 g/mol	logS: -2.28078	SlogP: 1.2246	Reactive groups: 0

Topological Properties
Globularity: 0.115809	Sterimol/B1: 2.18323	Sterimol/B2: 2.58339	Sterimol/B3: 3.36118
Sterimol/B4: 5.9075	Sterimol/L: 11.0793

Surface and Volume Properties
Accessible surface: 375.423	Positive charged surface: 281.281	Negative charged surface: 94.1425	Volume: 179.875
Hydrophobic surface: 222.523	Hydrophilic surface: 152.9

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

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.