MMsINC Database Search


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MMsINC code: MMs02357655

Type: Neutral
Formula: C₁₄H₁₇NO₃

SMILES:

O=C1NCCCC1(C(OCC)=O)c1ccccc1

InChI:

InChI=1/C14H17NO3/c1-2-18-13(17)14(9-6-10-15-12(14)16)11-7-4-3-5-8-11/h3-5,7-8H,2,6,9-10H2,1H3,(H,15,16)/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.5163 kcal/mol

Physical Properties
Molecular Weight: 247.294 g/mol	logS: -2.62936	SlogP: 1.3975	Reactive groups: 0

Topological Properties
Globularity: 0.229498	Sterimol/B1: 2.61798	Sterimol/B2: 3.48895	Sterimol/B3: 3.91424
Sterimol/B4: 8.21254	Sterimol/L: 11.584

Surface and Volume Properties
Accessible surface: 462.836	Positive charged surface: 313.844	Negative charged surface: 148.992	Volume: 240.25
Hydrophobic surface: 367.239	Hydrophilic surface: 95.597

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.