MMsINC Database Search


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MMsINC code: MMs01023119

Type: Neutral
Formula: C₂₁H₁₉NO₅

SMILES:

O1c2c(ccc3OCN(Cc23)c2ccc(cc2)C(OCC)=O)C(=CC1=O)C

InChI:

InChI=1/C21H19NO5/c1-3-25-21(24)14-4-6-15(7-5-14)22-11-17-18(26-12-22)9-8-16-13(2)10-19(23)27-20(16)17/h4-10H,3,11-12H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=142.342 kcal/mol

Physical Properties
Molecular Weight: 365.385 g/mol	logS: -5.41037	SlogP: 3.8085	Reactive groups: 0

Topological Properties
Globularity: 0.0127603	Sterimol/B1: 2.57872	Sterimol/B2: 3.17139	Sterimol/B3: 3.4026
Sterimol/B4: 7.13834	Sterimol/L: 19.3165

Surface and Volume Properties
Accessible surface: 622.168	Positive charged surface: 382.866	Negative charged surface: 239.301	Volume: 337
Hydrophobic surface: 472.32	Hydrophilic surface: 149.848

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.