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MMsINC code: MMs01243547

Type: Neutral
Formula: C₁₈H₁₇NO₅

SMILES:

O(C)c1cc(ccc1OC)\C=C(/NC(=O)c1ccccc1)\C(O)=O

InChI:

InChI=1/C18H17NO5/c1-23-15-9-8-12(11-16(15)24-2)10-14(18(21)22)19-17(20)13-6-4-3-5-7-13/h3-11H,1-2H3,(H,19,20)(H,21,22)/b14-10-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=143.188 kcal/mol

Physical Properties
Molecular Weight: 327.336 g/mol	logS: -3.96688	SlogP: 2.5593	Reactive groups: 0

Topological Properties
Globularity: 0.0572838	Sterimol/B1: 2.47767	Sterimol/B2: 2.57066	Sterimol/B3: 4.05071
Sterimol/B4: 11.1963	Sterimol/L: 15.4098

Surface and Volume Properties
Accessible surface: 562.139	Positive charged surface: 368.367	Negative charged surface: 193.772	Volume: 305.625
Hydrophobic surface: 426.479	Hydrophilic surface: 135.66

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	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

MMs01243548
ENAMINE-ZINC01711112