MMsINC Database Search


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MMsINC code: MMs03306446

Type: Neutral
Formula: C₁₆H₁₉NO₄

SMILES:

OC1CC2N(C)C(CC2)(C(=O)c2ccccc2)C1C(O)=O

InChI:

InChI=1/C16H19NO4/c1-17-11-7-8-16(17,13(15(20)21)12(18)9-11)14(19)10-5-3-2-4-6-10/h2-6,11-13,18H,7-9H2,1H3,(H,20,21)/t11-,12+,13-,16+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.776 kcal/mol

Physical Properties
Molecular Weight: 289.331 g/mol	logS: -2.04045	SlogP: 1.1677	Reactive groups: 0

Topological Properties
Globularity: 0.256621	Sterimol/B1: 2.4496	Sterimol/B2: 3.5395	Sterimol/B3: 4.61293
Sterimol/B4: 8.01747	Sterimol/L: 12.3838

Surface and Volume Properties
Accessible surface: 467.154	Positive charged surface: 307.04	Negative charged surface: 160.114	Volume: 266.875
Hydrophobic surface: 344.235	Hydrophilic surface: 122.919

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 4

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.