MMsINC Database Search


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MMsINC code: MMs03728463

Type: Neutral
Formula: C₁₄H₁₉NO₃

SMILES:

OC1(CCN(CC1)C)C(C(O)=O)c1ccccc1

InChI:

InChI=1/C14H19NO3/c1-15-9-7-14(18,8-10-15)12(13(16)17)11-5-3-2-4-6-11/h2-6,12,18H,7-10H2,1H3,(H,16,17)/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.3252 kcal/mol

Physical Properties
Molecular Weight: 249.31 g/mol	logS: -1.53804	SlogP: 1.3115	Reactive groups: 0

Topological Properties
Globularity: 0.149344	Sterimol/B1: 2.83807	Sterimol/B2: 3.71073	Sterimol/B3: 3.97499
Sterimol/B4: 6.3522	Sterimol/L: 13.1113

Surface and Volume Properties
Accessible surface: 451.255	Positive charged surface: 335.977	Negative charged surface: 115.279	Volume: 245.125
Hydrophobic surface: 358.282	Hydrophilic surface: 92.973

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.