MMsINC Database Search


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MMsINC code: MMs02430061

Type: Neutral
Formula: C₁₅H₁₉NO₃

SMILES:

OC12N(c3c(cccc3)C1(CCCC2O)C)C(=O)C

InChI:

InChI=1/C15H19NO3/c1-10(17)16-12-7-4-3-6-11(12)14(2)9-5-8-13(18)15(14,16)19/h3-4,6-7,13,18-19H,5,8-9H2,1-2H3/t13-,14-,15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=122.35 kcal/mol

Physical Properties
Molecular Weight: 261.321 g/mol	logS: -2.15357	SlogP: 1.5442	Reactive groups: 0

Topological Properties
Globularity: 0.176298	Sterimol/B1: 2.5545	Sterimol/B2: 3.23616	Sterimol/B3: 4.16663
Sterimol/B4: 7.595	Sterimol/L: 11.6726

Surface and Volume Properties
Accessible surface: 440.744	Positive charged surface: 287.322	Negative charged surface: 153.422	Volume: 250
Hydrophobic surface: 338.674	Hydrophilic surface: 102.07

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 3

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.