MMsINC Database Search


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MMsINC code: MMs02178154

Type: Neutral
Formula: C₂₁H₁₇NO₄

SMILES:

O=C1c2c3c(cc4c(c3)cccc4)ccc2N(C(=O)C)C1C(OCC)=O

InChI:

InChI=1/C21H17NO4/c1-3-26-21(25)19-20(24)18-16-11-14-7-5-4-6-13(14)10-15(16)8-9-17(18)22(19)12(2)23/h4-11,19H,3H2,1-2H3/t19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.3454 kcal/mol

Physical Properties
Molecular Weight: 347.37 g/mol	logS: -6.43323	SlogP: 3.4739	Reactive groups: 0

Topological Properties
Globularity: 0.0358044	Sterimol/B1: 2.09878	Sterimol/B2: 2.8964	Sterimol/B3: 3.74441
Sterimol/B4: 9.04656	Sterimol/L: 15.9439

Surface and Volume Properties
Accessible surface: 587.773	Positive charged surface: 325.261	Negative charged surface: 236.464	Volume: 324.625
Hydrophobic surface: 481.782	Hydrophilic surface: 105.991

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.