MMsINC Database Search


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MMsINC code: MMs01502935

Type: Neutral
Formula: C₂₃H₂₃NO₆

SMILES:

O(C)c1ccc(cc1COC(=O)c1cc2c(cc1)C(=O)N(CCCC)C2=O)C(=O)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.5002 kcal/mol

Physical Properties
Molecular Weight: 409.438 g/mol	logS: -5.49121	SlogP: 3.9173	Reactive groups: 0

Topological Properties
Globularity: 0.0187124	Sterimol/B1: 2.03268	Sterimol/B2: 4.65184	Sterimol/B3: 5.81922
Sterimol/B4: 5.88752	Sterimol/L: 21.0931

Surface and Volume Properties
Accessible surface: 717.85	Positive charged surface: 451.971	Negative charged surface: 265.88	Volume: 385.75
Hydrophobic surface: 530.246	Hydrophilic surface: 187.604

Pharmacophoric Properties
Hydrogen bond donors: 0	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.