MMsINC Database Search


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MMsINC code: MMs02158436

Type: Neutral
Formula: C₂₀H₂₁NO₅

SMILES:

O(C(=O)C(NC(=O)c1ccccc1)Cc1cc(ccc1)C(OC)=O)CC

InChI:

InChI=1/C20H21NO5/c1-3-26-20(24)17(21-18(22)15-9-5-4-6-10-15)13-14-8-7-11-16(12-14)19(23)25-2/h4-12,17H,3,13H2,1-2H3,(H,21,22)/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.3465 kcal/mol

Physical Properties
Molecular Weight: 355.39 g/mol	logS: -4.47749	SlogP: 2.37737	Reactive groups: 0

Topological Properties
Globularity: 0.0974214	Sterimol/B1: 2.99208	Sterimol/B2: 4.29936	Sterimol/B3: 4.82598
Sterimol/B4: 7.91015	Sterimol/L: 17.2435

Surface and Volume Properties
Accessible surface: 639.845	Positive charged surface: 408.756	Negative charged surface: 231.089	Volume: 343
Hydrophobic surface: 526.378	Hydrophilic surface: 113.467

Pharmacophoric Properties
Hydrogen bond donors: 1	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.