MMsINC Database Search


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MMsINC code: MMs01412222

Type: Neutral
Formula: C₂₁H₂₁NO₅

SMILES:

o1cccc1Cn1c(C)c(cc1C)C(=O)COC(=O)COc1ccccc1

InChI:

InChI=1/C21H21NO5/c1-15-11-19(16(2)22(15)12-18-9-6-10-25-18)20(23)13-27-21(24)14-26-17-7-4-3-5-8-17/h3-11H,12-14H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.6756 kcal/mol

Physical Properties
Molecular Weight: 367.401 g/mol	logS: -4.42616	SlogP: 3.81754	Reactive groups: 1

Topological Properties
Globularity: 0.0346565	Sterimol/B1: 2.38771	Sterimol/B2: 3.53126	Sterimol/B3: 4.78576
Sterimol/B4: 6.89507	Sterimol/L: 20.9931

Surface and Volume Properties
Accessible surface: 663.438	Positive charged surface: 375.377	Negative charged surface: 288.061	Volume: 355.375
Hydrophobic surface: 560.621	Hydrophilic surface: 102.817

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.