MMsINC Database Search


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MMsINC code: MMs02857676

Type: Neutral
Formula: C₂₁H₁₈N₂O₅

SMILES:

O1CC2=C(C=C3N(Cc4c3nc3c(cccc3)c4OC)C2=O)C(O)(CC)C1=O

InChI:

InChI=1/C21H18N2O5/c1-3-21(26)14-8-16-17-12(9-23(16)19(24)13(14)10-28-20(21)25)18(27-2)11-6-4-5-7-15(11)22-17/h4-8,26H,3,9-10H2,1-2H3/t21-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.141 kcal/mol

Physical Properties
Molecular Weight: 378.384 g/mol	logS: -4.46792	SlogP: 2.201	Reactive groups: 0

Topological Properties
Globularity: 0.0408974	Sterimol/B1: 2.46465	Sterimol/B2: 3.48244	Sterimol/B3: 4.15814
Sterimol/B4: 7.35131	Sterimol/L: 16.0262

Surface and Volume Properties
Accessible surface: 588.647	Positive charged surface: 373.122	Negative charged surface: 210.935	Volume: 338.125
Hydrophobic surface: 403.518	Hydrophilic surface: 185.129

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.