MMsINC Database Search


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MMsINC code: MMs01443277

Type: Neutral
Formula: C₂₀H₂₁NO₅

SMILES:

O1CCCC1COc1ccc(cc1)C(OCC(=O)Nc1ccccc1)=O

InChI:

InChI=1/C20H21NO5/c22-19(21-16-5-2-1-3-6-16)14-26-20(23)15-8-10-17(11-9-15)25-13-18-7-4-12-24-18/h1-3,5-6,8-11,18H,4,7,12-14H2,(H,21,22)/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.738 kcal/mol

Physical Properties
Molecular Weight: 355.39 g/mol	logS: -4.50844	SlogP: 3.0399	Reactive groups: 0

Topological Properties
Globularity: 0.0140748	Sterimol/B1: 2.4435	Sterimol/B2: 3.29388	Sterimol/B3: 3.29558
Sterimol/B4: 8.20598	Sterimol/L: 21.2463

Surface and Volume Properties
Accessible surface: 658.599	Positive charged surface: 433.511	Negative charged surface: 225.088	Volume: 339
Hydrophobic surface: 553.986	Hydrophilic surface: 104.613

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.