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MMsINC code: MMs02353673

Type: Neutral
Formula: C₂₁H₁₇NO₃

SMILES:

OC(=O)\C(=C/c1ccc(NC(=O)C)cc1)\c1c2c(ccc1)cccc2

InChI:

InChI=1/C21H17NO3/c1-14(23)22-17-11-9-15(10-12-17)13-20(21(24)25)19-8-4-6-16-5-2-3-7-18(16)19/h2-13H,1H3,(H,22,23)(H,24,25)/b20-13-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.404 kcal/mol

Physical Properties
Molecular Weight: 331.371 g/mol	logS: -5.72492	SlogP: 4.4234	Reactive groups: 0

Topological Properties
Globularity: 0.0620052	Sterimol/B1: 3.21358	Sterimol/B2: 4.47306	Sterimol/B3: 4.96635
Sterimol/B4: 5.35612	Sterimol/L: 17.9759

Surface and Volume Properties
Accessible surface: 584.117	Positive charged surface: 337.425	Negative charged surface: 238.047	Volume: 319.75
Hydrophobic surface: 468.471	Hydrophilic surface: 115.646

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

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Ions/Tautomers related molecules

MMs02353674
NCID-ZINC01730821