MMsINC Database Search


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MMsINC code: MMs01700871

Type: Neutral
Formula: C₂₃H₂₃NO₆

SMILES:

o1c(C)c(cc1C)C(OCC(=O)c1cc(n(c1C)-c1ccc(cc1)C(OC)=O)C)=O

InChI:

InChI=1/C23H23NO6/c1-13-10-19(21(25)12-29-23(27)20-11-14(2)30-16(20)4)15(3)24(13)18-8-6-17(7-9-18)22(26)28-5/h6-11H,12H2,1-5H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.685 kcal/mol

Physical Properties
Molecular Weight: 409.438 g/mol	logS: -5.26089	SlogP: 4.13028	Reactive groups: 0

Topological Properties
Globularity: 0.0178686	Sterimol/B1: 2.21492	Sterimol/B2: 2.97878	Sterimol/B3: 3.77309
Sterimol/B4: 8.49389	Sterimol/L: 22.529

Surface and Volume Properties
Accessible surface: 724.224	Positive charged surface: 447.436	Negative charged surface: 276.788	Volume: 391.625
Hydrophobic surface: 605.807	Hydrophilic surface: 118.417

Pharmacophoric Properties
Hydrogen bond donors: 0	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.