MMsINC Database Search


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MMsINC code: MMs01442851

Type: Neutral
Formula: C₂₂H₂₁NO₅

SMILES:

O(C)c1ccc(cc1)CCNC(=O)COC(=O)c1ccc2c(cccc2)c1O

InChI:

InChI=1/C22H21NO5/c1-27-17-9-6-15(7-10-17)12-13-23-20(24)14-28-22(26)19-11-8-16-4-2-3-5-18(16)21(19)25/h2-11,25H,12-14H2,1H3,(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.858 kcal/mol

Physical Properties
Molecular Weight: 379.412 g/mol	logS: -5.33486	SlogP: 3.06967	Reactive groups: 0

Topological Properties
Globularity: 0.0181081	Sterimol/B1: 2.84795	Sterimol/B2: 2.87131	Sterimol/B3: 4.60893
Sterimol/B4: 5.95013	Sterimol/L: 23.4946

Surface and Volume Properties
Accessible surface: 693.612	Positive charged surface: 440.99	Negative charged surface: 241.6	Volume: 361.375
Hydrophobic surface: 560.467	Hydrophilic surface: 133.145

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.