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MMsINC code: MMs01384154

Type: Neutral
Formula: C₁₇H₁₅NO₄

SMILES:

o1nc(C)c(COc2cc3c(cc2C(O)=O)cccc3)c1C

InChI:

InChI=1/C17H15NO4/c1-10-15(11(2)22-18-10)9-21-16-8-13-6-4-3-5-12(13)7-14(16)17(19)20/h3-8H,9H2,1-2H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.7151 kcal/mol

Physical Properties
Molecular Weight: 297.31 g/mol	logS: -4.32357	SlogP: 3.98824	Reactive groups: 0

Topological Properties
Globularity: 0.163331	Sterimol/B1: 2.06205	Sterimol/B2: 4.1071	Sterimol/B3: 6.63349
Sterimol/B4: 7.16038	Sterimol/L: 14.9091

Surface and Volume Properties
Accessible surface: 526.623	Positive charged surface: 289.679	Negative charged surface: 227.188	Volume: 278.875
Hydrophobic surface: 408.661	Hydrophilic surface: 117.962

Pharmacophoric Properties
Hydrogen bond donors: 2	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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Ions/Tautomers related molecules

MMs01384155
ENAMINE-ZINC03342700