MMsINC Database Search


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MMsINC code: MMs01565526

Type: Neutral
Formula: C₂₁H₂₁NO₄

SMILES:

O(C(=O)c1cc(NC(=O)C)ccc1)CC(=O)c1cc2CCCCc2cc1

InChI:

InChI=1/C21H21NO4/c1-14(23)22-19-8-4-7-18(12-19)21(25)26-13-20(24)17-10-9-15-5-2-3-6-16(15)11-17/h4,7-12H,2-3,5-6,13H2,1H3,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.2862 kcal/mol

Physical Properties
Molecular Weight: 351.402 g/mol	logS: -5.95155	SlogP: 3.56344	Reactive groups: 0

Topological Properties
Globularity: 0.00841481	Sterimol/B1: 2.31173	Sterimol/B2: 2.83744	Sterimol/B3: 3.01074
Sterimol/B4: 7.32174	Sterimol/L: 21.0291

Surface and Volume Properties
Accessible surface: 632.801	Positive charged surface: 394.785	Negative charged surface: 238.016	Volume: 343.125
Hydrophobic surface: 507.9	Hydrophilic surface: 124.901

Pharmacophoric Properties
Hydrogen bond donors: 1	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.