MMsINC Database Search


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MMsINC code: MMs03213950

Type: Neutral
Formula: C₇H₁₁NO₂

SMILES:

OC(=O)CCC(N)C=C=C

InChI:

InChI=1/C7H11NO2/c1-2-3-6(8)4-5-7(9)10/h3,6H,1,4-5,8H2,(H,9,10)/t6-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-5.58818 kcal/mol

Physical Properties
Molecular Weight: 141.17 g/mol	logS: -0.05806	SlogP: 0.5196	Reactive groups: 0

Topological Properties
Globularity: 0.0997851	Sterimol/B1: 2.5623	Sterimol/B2: 2.61157	Sterimol/B3: 3.54537
Sterimol/B4: 4.96965	Sterimol/L: 12.4099

Surface and Volume Properties
Accessible surface: 355.589	Positive charged surface: 214.642	Negative charged surface: 140.947	Volume: 146.875
Hydrophobic surface: 152.597	Hydrophilic surface: 202.992

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.