MMsINC Database Search


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MMsINC code: MMs02308480

Type: Neutral
Formula: C₁₈H₁₉NO₃

SMILES:

OC(=O)c1ccccc1C(=O)Nc1cc(ccc1C)C(C)C

InChI:

InChI=1/C18H19NO3/c1-11(2)13-9-8-12(3)16(10-13)19-17(20)14-6-4-5-7-15(14)18(21)22/h4-11H,1-3H3,(H,19,20)(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.4508 kcal/mol

Physical Properties
Molecular Weight: 297.354 g/mol	logS: -4.9891	SlogP: 4.06892	Reactive groups: 0

Topological Properties
Globularity: 0.057056	Sterimol/B1: 2.31762	Sterimol/B2: 2.84075	Sterimol/B3: 4.36114
Sterimol/B4: 9.12747	Sterimol/L: 14.7957

Surface and Volume Properties
Accessible surface: 548.133	Positive charged surface: 335.86	Negative charged surface: 212.272	Volume: 296.125
Hydrophobic surface: 401.884	Hydrophilic surface: 146.249

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	Acid groups: 0	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:

Ions/Tautomers related molecules

MMs02308481
NCID-ZINC01672429