MMsINC Database Search


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MMsINC code: MMs03093319

Type: Ionized
Formula: C₁₇H₂₄NO₃-

SMILES:

O=C(Nc1ccccc1C(C)(C)C)C(CC(C(=O)[O-])C)C

InChI:

InChI=1/C17H25NO3/c1-11(10-12(2)16(20)21)15(19)18-14-9-7-6-8-13(14)17(3,4)5/h6-9,11-12H,10H2,1-5H3,(H,18,19)(H,20,21)/p-1/t11-,12+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.046 kcal/mol

Physical Properties
Molecular Weight: 290.383 g/mol	logS: -3.91854	SlogP: 2.3348	Reactive groups: 0

Topological Properties
Globularity: 0.10189	Sterimol/B1: 2.85504	Sterimol/B2: 3.25307	Sterimol/B3: 3.93006
Sterimol/B4: 7.39052	Sterimol/L: 13.0987

Surface and Volume Properties
Accessible surface: 518.854	Positive charged surface: 327.3	Negative charged surface: 191.554	Volume: 303.25
Hydrophobic surface: 382.195	Hydrophilic surface: 136.659

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 2	Basic groups: 0
Chiral centers: 2

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Parent related molecule:

MMs03093318
PUBCHEM-ZINC04127992