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MMsINC code: MMs02254182

Type: Tautomer
Formula: C₁₈H₁₅NO₃

SMILES:

OC=1N(C)C(=O)c2c(cccc2)C=1C(=O)Cc1ccccc1

InChI:

InChI=1/C18H15NO3/c1-19-17(21)14-10-6-5-9-13(14)16(18(19)22)15(20)11-12-7-3-2-4-8-12/h2-10,22H,11H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.7754 kcal/mol

Physical Properties
Molecular Weight: 293.322 g/mol	logS: -3.95359	SlogP: 2.81057	Reactive groups: 1

Topological Properties
Globularity: 0.0634431	Sterimol/B1: 1.99612	Sterimol/B2: 3.62399	Sterimol/B3: 3.63717
Sterimol/B4: 8.93971	Sterimol/L: 14.6589

Surface and Volume Properties
Accessible surface: 510.84	Positive charged surface: 314.51	Negative charged surface: 196.33	Volume: 276
Hydrophobic surface: 440.226	Hydrophilic surface: 70.614

Pharmacophoric Properties
Hydrogen bond donors: 2	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

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Parent related molecule:

MMs02254181
NCID-ZINC01601223