MMsINC Database Search


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MMsINC code: MMs03950423

Type: Neutral
Formula: C₇H₁₃NO₂

SMILES:

OC(=O)C1(NCCCC1)C

InChI:

InChI=1/C7H13NO2/c1-7(6(9)10)4-2-3-5-8-7/h8H,2-5H2,1H3,(H,9,10)/t7-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=27.6646 kcal/mol

Physical Properties
Molecular Weight: 143.186 g/mol	logS: -0.43468	SlogP: 0.6032	Reactive groups: 0

Topological Properties
Globularity: 0.325509	Sterimol/B1: 1.969	Sterimol/B2: 3.73881	Sterimol/B3: 3.74396
Sterimol/B4: 4.6369	Sterimol/L: 9.73654

Surface and Volume Properties
Accessible surface: 312.539	Positive charged surface: 228.243	Negative charged surface: 84.2968	Volume: 143.125
Hydrophobic surface: 193.673	Hydrophilic surface: 118.866

Pharmacophoric Properties
Hydrogen bond donors: 3	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: no related molecules available.