MMsINC Database Search


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MMsINC code: MMs00860776

Type: Neutral
Formula: C₂₁H₂₁NO₄

SMILES:

O(CC(OCC)=O)c1cc2c(n(c(C)c2C(=O)C)-c2ccccc2)cc1

InChI:

InChI=1/C21H21NO4/c1-4-25-20(24)13-26-17-10-11-19-18(12-17)21(15(3)23)14(2)22(19)16-8-6-5-7-9-16/h5-12H,4,13H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.174 kcal/mol

Physical Properties
Molecular Weight: 351.402 g/mol	logS: -4.80407	SlogP: 4.08342	Reactive groups: 1

Topological Properties
Globularity: 0.0358459	Sterimol/B1: 3.49178	Sterimol/B2: 3.58002	Sterimol/B3: 4.76535
Sterimol/B4: 7.57947	Sterimol/L: 18.1207

Surface and Volume Properties
Accessible surface: 647.448	Positive charged surface: 393.158	Negative charged surface: 250.091	Volume: 343
Hydrophobic surface: 534.861	Hydrophilic surface: 112.587

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.