MMsINC Database Search


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MMsINC code: MMs00349478

Type: Neutral
Formula: C₂₃H₂₁NO₆

SMILES:

O1C2=CC(=O)C(O)=CC2=C(c2cc(O)c(O)cc12)c1ccc(N(CC)CC)cc1O

InChI:

InChI=1/C23H21NO6/c1-3-24(4-2)12-5-6-13(16(25)7-12)23-14-8-17(26)19(28)10-21(14)30-22-11-20(29)18(27)9-15(22)23/h5-11,25-28H,3-4H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=136.92 kcal/mol

Physical Properties
Molecular Weight: 407.422 g/mol	logS: -4.89821	SlogP: 3.56969	Reactive groups: 1

Topological Properties
Globularity: 0.120286	Sterimol/B1: 2.39606	Sterimol/B2: 6.40119	Sterimol/B3: 6.48476
Sterimol/B4: 7.12131	Sterimol/L: 14.4325

Surface and Volume Properties
Accessible surface: 643.92	Positive charged surface: 407.273	Negative charged surface: 233.387	Volume: 373.5
Hydrophobic surface: 365.279	Hydrophilic surface: 278.641

Pharmacophoric Properties
Hydrogen bond donors: 4	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: no related molecules available.