MMsINC Database Search


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MMsINC code: MMs01199357

Type: Ionized
Formula: C₁₈H₁₆NO₂-

SMILES:

O=C([O-])CC(c1ccc(cc1)C)c1c2c([nH]c1)cccc2

InChI:

InChI=1/C18H17NO2/c1-12-6-8-13(9-7-12)15(10-18(20)21)16-11-19-17-5-3-2-4-14(16)17/h2-9,11,15,19H,10H2,1H3,(H,20,21)/p-1/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.7841 kcal/mol

Physical Properties
Molecular Weight: 278.331 g/mol	logS: -3.9644	SlogP: 2.74822	Reactive groups: 0

Topological Properties
Globularity: 0.21234	Sterimol/B1: 2.73626	Sterimol/B2: 4.14937	Sterimol/B3: 4.3064
Sterimol/B4: 7.87385	Sterimol/L: 13.6291

Surface and Volume Properties
Accessible surface: 519.844	Positive charged surface: 276.431	Negative charged surface: 240.138	Volume: 278.625
Hydrophobic surface: 392.508	Hydrophilic surface: 127.336

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

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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Parent related molecule:

MMs01199356
COMGENEX-ZINC06740520