MMsINC Database Search


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MMsINC code: MMs00023045

Type: Neutral
Formula: C₁₂H₁₃NO₃

SMILES:

O(C(=O)c1ccc(N=C=O)cc1)CCCC

InChI:

InChI=1/C12H13NO3/c1-2-3-8-16-12(15)10-4-6-11(7-5-10)13-9-14/h4-7H,2-3,8H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.5411 kcal/mol

Physical Properties
Molecular Weight: 219.24 g/mol	logS: -2.74112	SlogP: 2.6108	Reactive groups: 1

Topological Properties
Globularity: 0.0144671	Sterimol/B1: 2.37614	Sterimol/B2: 2.37626	Sterimol/B3: 3.67221
Sterimol/B4: 5.22273	Sterimol/L: 15.9316

Surface and Volume Properties
Accessible surface: 461.497	Positive charged surface: 288.49	Negative charged surface: 173.006	Volume: 216.625
Hydrophobic surface: 309.6	Hydrophilic surface: 151.897

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

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.