MMsINC Database Search


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MMsINC code: MMs02711075

Type: Neutral
Formula: C₁₆H₁₅NO₄

SMILES:

O(C)c1ccc(cc1O)\C=N\c1ccc(cc1)C(OC)=O

InChI:

InChI=1/C16H15NO4/c1-20-15-8-3-11(9-14(15)18)10-17-13-6-4-12(5-7-13)16(19)21-2/h3-10,18H,1-2H3/b17-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.3115 kcal/mol

Physical Properties
Molecular Weight: 285.299 g/mol	logS: -3.37978	SlogP: 2.938	Reactive groups: 0

Topological Properties
Globularity: 0.01803	Sterimol/B1: 2.4687	Sterimol/B2: 2.89147	Sterimol/B3: 3.20931
Sterimol/B4: 5.40154	Sterimol/L: 19.1326

Surface and Volume Properties
Accessible surface: 559.212	Positive charged surface: 389.103	Negative charged surface: 170.109	Volume: 273.375
Hydrophobic surface: 442.381	Hydrophilic surface: 116.831

Pharmacophoric Properties
Hydrogen bond donors: 1	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: no related molecules available.