MMsINC Database Search


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MMsINC code: MMs01694824

Type: Neutral
Formula: C₂₁H₁₉NO₅

SMILES:

O(CC)c1ccc(cc1)C(=O)C(OC(=O)C=1Nc2c(cccc2)C(=O)C=1)C

InChI:

InChI=1/C21H19NO5/c1-3-26-15-10-8-14(9-11-15)20(24)13(2)27-21(25)18-12-19(23)16-6-4-5-7-17(16)22-18/h4-13H,3H2,1-2H3,(H,22,23)/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.897 kcal/mol

Physical Properties
Molecular Weight: 365.385 g/mol	logS: -5.41868	SlogP: 3.392	Reactive groups: 1

Topological Properties
Globularity: 0.0320612	Sterimol/B1: 2.55197	Sterimol/B2: 3.17976	Sterimol/B3: 5.02798
Sterimol/B4: 5.78	Sterimol/L: 21.3806

Surface and Volume Properties
Accessible surface: 648.089	Positive charged surface: 370.115	Negative charged surface: 277.973	Volume: 343.75
Hydrophobic surface: 473.617	Hydrophilic surface: 174.472

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.