MMsINC Database Search


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MMsINC code: MMs03389982

Type: Neutral
Formula: C₁₈H₁₅NO₅

SMILES:

O\1c2c(ccc(OC(C(OC)=O)C)c2)C(=O)/C/1=C\c1cccnc1

InChI:

InChI=1/C18H15NO5/c1-11(18(21)22-2)23-13-5-6-14-15(9-13)24-16(17(14)20)8-12-4-3-7-19-10-12/h3-11H,1-2H3/b16-8-/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.83 kcal/mol

Physical Properties
Molecular Weight: 325.32 g/mol	logS: -4.07611	SlogP: 2.6381	Reactive groups: 1

Topological Properties
Globularity: 0.0241721	Sterimol/B1: 2.20206	Sterimol/B2: 4.68032	Sterimol/B3: 4.78502
Sterimol/B4: 5.42279	Sterimol/L: 18.694

Surface and Volume Properties
Accessible surface: 580.864	Positive charged surface: 384.849	Negative charged surface: 196.014	Volume: 299
Hydrophobic surface: 454.646	Hydrophilic surface: 126.218

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.