MMsINC Database Search


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MMsINC code: MMs01490213

Type: Neutral
Formula: C₂₁H₂₁NO₅

SMILES:

o1cccc1Cn1c(C)c(cc1C)C(=O)COC(=O)c1ccc(cc1)CO

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.9854 kcal/mol

Physical Properties
Molecular Weight: 367.401 g/mol	logS: -4.12036	SlogP: 3.81104	Reactive groups: 0

Topological Properties
Globularity: 0.0372031	Sterimol/B1: 2.43786	Sterimol/B2: 3.48117	Sterimol/B3: 4.63843
Sterimol/B4: 7.06986	Sterimol/L: 20.3388

Surface and Volume Properties
Accessible surface: 656.138	Positive charged surface: 380.25	Negative charged surface: 275.889	Volume: 353.125
Hydrophobic surface: 504.196	Hydrophilic surface: 151.942

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.