MMsINC Database Search


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MMsINC code: MMs00526327

Type: Neutral
Formula: C₂₀H₂₁NO₄

SMILES:

O1CCOc2cc(NC(=O)c3ccc(cc3)C)c(cc12)C(=O)CCC

InChI:

InChI=1/C20H21NO4/c1-3-4-17(22)15-11-18-19(25-10-9-24-18)12-16(15)21-20(23)14-7-5-13(2)6-8-14/h5-8,11-12H,3-4,9-10H2,1-2H3,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.5162 kcal/mol

Physical Properties
Molecular Weight: 339.391 g/mol	logS: -5.10765	SlogP: 4.00132	Reactive groups: 0

Topological Properties
Globularity: 0.0298245	Sterimol/B1: 2.40804	Sterimol/B2: 2.50449	Sterimol/B3: 3.21336
Sterimol/B4: 11.5411	Sterimol/L: 16.9484

Surface and Volume Properties
Accessible surface: 617.954	Positive charged surface: 422.252	Negative charged surface: 195.702	Volume: 327.375
Hydrophobic surface: 523.857	Hydrophilic surface: 94.097

Pharmacophoric Properties
Hydrogen bond donors: 1	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.