MMsINC Database Search


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MMsINC code: MMs01109775

Type: Ionized
Formula: C₁₆H₁₈NO₃-

SMILES:

O=C(NCc1ccccc1)C1C2CC(CC2)C1C(=O)[O-]

InChI:

InChI=1/C16H19NO3/c18-15(17-9-10-4-2-1-3-5-10)13-11-6-7-12(8-11)14(13)16(19)20/h1-5,11-14H,6-9H2,(H,17,18)(H,19,20)/p-1/t11-,12+,13-,14+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.3324 kcal/mol

Physical Properties
Molecular Weight: 272.324 g/mol	logS: -3.29626	SlogP: 0.9814	Reactive groups: 0

Topological Properties
Globularity: 0.113102	Sterimol/B1: 3.02133	Sterimol/B2: 3.57993	Sterimol/B3: 4.59901
Sterimol/B4: 5.18649	Sterimol/L: 14.0783

Surface and Volume Properties
Accessible surface: 489.453	Positive charged surface: 310.401	Negative charged surface: 179.052	Volume: 262.5
Hydrophobic surface: 401.669	Hydrophilic surface: 87.784

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 2	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

search links for this molecule:

Parent related molecule:

MMs01109774
CHEMSTAR-ZINC04157342