MMsINC Database Search


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MMsINC code: MMs02956846

Type: Ionized
Formula: C₁₇H₁₆NO₂-

SMILES:

O=C([O-])Cc1cc2c3c(n(c2cc1)C(C)C)cccc3

InChI:

InChI=1/C17H17NO2/c1-11(2)18-15-6-4-3-5-13(15)14-9-12(10-17(19)20)7-8-16(14)18/h3-9,11H,10H2,1-2H3,(H,19,20)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.9164 kcal/mol

Physical Properties
Molecular Weight: 266.32 g/mol	logS: -4.36121	SlogP: 2.76327	Reactive groups: 0

Topological Properties
Globularity: 0.0812302	Sterimol/B1: 2.41563	Sterimol/B2: 2.46496	Sterimol/B3: 4.87627
Sterimol/B4: 7.98921	Sterimol/L: 13.0558

Surface and Volume Properties
Accessible surface: 495.157	Positive charged surface: 256.812	Negative charged surface: 226.683	Volume: 267.375
Hydrophobic surface: 374.175	Hydrophilic surface: 120.982

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

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:

MMs02956845
PUBCHEM-ZINC02904276