MMsINC Database Search


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MMsINC code: MMs01877726

Type: Neutral
Formula: C₂₃H₂₃NO₆

SMILES:

O1c2c(ccc(OC(=O)CCNC(OCc3ccccc3)=O)c2C)C(C)=C(C)C1=O

InChI:

InChI=1/C23H23NO6/c1-14-15(2)22(26)30-21-16(3)19(10-9-18(14)21)29-20(25)11-12-24-23(27)28-13-17-7-5-4-6-8-17/h4-10H,11-13H2,1-3H3,(H,24,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.6642 kcal/mol

Physical Properties
Molecular Weight: 409.438 g/mol	logS: -5.52419	SlogP: 4.19572	Reactive groups: 0

Topological Properties
Globularity: 0.0233596	Sterimol/B1: 2.5206	Sterimol/B2: 3.08262	Sterimol/B3: 3.91183
Sterimol/B4: 6.47653	Sterimol/L: 23.631

Surface and Volume Properties
Accessible surface: 727.009	Positive charged surface: 441.6	Negative charged surface: 285.409	Volume: 385
Hydrophobic surface: 572.729	Hydrophilic surface: 154.28

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.