MMsINC Database Search


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MMsINC code: MMs01958949

Type: Neutral
Formula: C₁₃H₁₇NO₃

SMILES:

Oc1ccc(cc1)C(N1CCCC1)CC(O)=O

InChI:

InChI=1/C13H17NO3/c15-11-5-3-10(4-6-11)12(9-13(16)17)14-7-1-2-8-14/h3-6,12,15H,1-2,7-9H2,(H,16,17)/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.449 kcal/mol

Physical Properties
Molecular Weight: 235.283 g/mol	logS: -1.32452	SlogP: 2.0993	Reactive groups: 0

Topological Properties
Globularity: 0.149087	Sterimol/B1: 2.34885	Sterimol/B2: 4.02086	Sterimol/B3: 4.57119
Sterimol/B4: 5.88261	Sterimol/L: 12.567

Surface and Volume Properties
Accessible surface: 444.793	Positive charged surface: 315.821	Negative charged surface: 128.972	Volume: 230.625
Hydrophobic surface: 308.8	Hydrophilic surface: 135.993

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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.