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MMsINC code: MMs01526985

Type: Tautomer
Formula: C₂₁H₁₇NO₃

SMILES:

Oc1ccc(cc1)\C=C/1\CCCc2c\1nc1c(cccc1)c2C(O)=O

InChI:

InChI=1/C21H17NO3/c23-15-10-8-13(9-11-15)12-14-4-3-6-17-19(21(24)25)16-5-1-2-7-18(16)22-20(14)17/h1-2,5,7-12,23H,3-4,6H2,(H,24,25)/b14-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.3357 kcal/mol

Physical Properties
Molecular Weight: 331.371 g/mol	logS: -4.57167	SlogP: 4.51547	Reactive groups: 0

Topological Properties
Globularity: 0.0389369	Sterimol/B1: 2.92395	Sterimol/B2: 3.48975	Sterimol/B3: 3.54553
Sterimol/B4: 6.99438	Sterimol/L: 16.6727

Surface and Volume Properties
Accessible surface: 563.235	Positive charged surface: 326.806	Negative charged surface: 231.022	Volume: 312.5
Hydrophobic surface: 413.056	Hydrophilic surface: 150.179

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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:

MMs01526984
ENAMINE-ZINC03885077