MMsINC Database Search


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MMsINC code: MMs00457492

Type: Neutral
Formula: C₁₂H₁₇NO₃

SMILES:

O(CCCC)c1ccc(cc1)CC(=O)NO

InChI:

InChI=1/C12H17NO3/c1-2-3-8-16-11-6-4-10(5-7-11)9-12(14)13-15/h4-7,15H,2-3,8-9H2,1H3,(H,13,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.682 kcal/mol

Physical Properties
Molecular Weight: 223.272 g/mol	logS: -2.59644	SlogP: 1.91337	Reactive groups: 0

Topological Properties
Globularity: 0.0378192	Sterimol/B1: 2.76326	Sterimol/B2: 3.05057	Sterimol/B3: 3.42876
Sterimol/B4: 4.64239	Sterimol/L: 17.1935

Surface and Volume Properties
Accessible surface: 484.162	Positive charged surface: 330.287	Negative charged surface: 153.875	Volume: 226.25
Hydrophobic surface: 332.113	Hydrophilic surface: 152.049

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.