MMsINC Database Search


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MMsINC code: MMs02491188

Type: Neutral
Formula: C₂₁H₂₃NO₆

SMILES:

O(C)C1=CC2=C(c3c(cc(OC)c(OC)c3OC)CCC2NC=O)C=CC1=O

InChI:

InChI=1/C21H23NO6/c1-25-17-10-14-13(6-8-16(17)24)19-12(5-7-15(14)22-11-23)9-18(26-2)20(27-3)21(19)28-4/h6,8-11,15H,5,7H2,1-4H3,(H,22,23)/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=176.546 kcal/mol

Physical Properties
Molecular Weight: 385.416 g/mol	logS: -4.06731	SlogP: 2.19597	Reactive groups: 1

Topological Properties
Globularity: 0.156099	Sterimol/B1: 2.35927	Sterimol/B2: 3.37703	Sterimol/B3: 5.09941
Sterimol/B4: 7.48983	Sterimol/L: 15.596

Surface and Volume Properties
Accessible surface: 606.966	Positive charged surface: 482.142	Negative charged surface: 124.823	Volume: 357.25
Hydrophobic surface: 481.001	Hydrophilic surface: 125.965

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 6	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.