MMsINC Database Search


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MMsINC code: MMs02477510

Type: Neutral
Formula: C₁₃H₁₉NO₃

SMILES:

O(CCCCCC)c1ccc(cc1)C(=O)NO

InChI:

InChI=1/C13H19NO3/c1-2-3-4-5-10-17-12-8-6-11(7-9-12)13(15)14-16/h6-9,16H,2-5,10H2,1H3,(H,14,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.0235 kcal/mol

Physical Properties
Molecular Weight: 237.299 g/mol	logS: -3.56541	SlogP: 2.7647	Reactive groups: 0

Topological Properties
Globularity: 0.0126097	Sterimol/B1: 2.37519	Sterimol/B2: 2.37653	Sterimol/B3: 3.4852
Sterimol/B4: 4.93944	Sterimol/L: 18.3786

Surface and Volume Properties
Accessible surface: 508.386	Positive charged surface: 336.951	Negative charged surface: 171.435	Volume: 240.875
Hydrophobic surface: 356.134	Hydrophilic surface: 152.252

Pharmacophoric Properties
Hydrogen bond donors: 2	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.