MMsINC Database Search


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MMsINC code: MMs02707936

Type: Neutral
Formula: C₁₇H₁₅NO₂

SMILES:

O(C)c1ccc(cc1C)\C=C/1\c2c(NC\1=O)cccc2

InChI:

InChI=1/C17H15NO2/c1-11-9-12(7-8-16(11)20-2)10-14-13-5-3-4-6-15(13)18-17(14)19/h3-10H,1-2H3,(H,18,19)/b14-10-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.1007 kcal/mol

Physical Properties
Molecular Weight: 265.312 g/mol	logS: -4.20353	SlogP: 3.49632	Reactive groups: 0

Topological Properties
Globularity: 0.0359197	Sterimol/B1: 2.14797	Sterimol/B2: 2.25292	Sterimol/B3: 3.86181
Sterimol/B4: 6.41481	Sterimol/L: 16.5445

Surface and Volume Properties
Accessible surface: 501.495	Positive charged surface: 326.927	Negative charged surface: 174.568	Volume: 263.5
Hydrophobic surface: 439.196	Hydrophilic surface: 62.299

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

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Ions/Tautomers related molecules: no related molecules available.