MMsINC Database Search


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MMsINC code: MMs02698135

Type: Neutral
Formula: C₁₈H₂₁NO₄

SMILES:

o1cccc1C(=O)NCC(OCc1ccc(cc1)C(C)(C)C)=O

InChI:

InChI=1/C18H21NO4/c1-18(2,3)14-8-6-13(7-9-14)12-23-16(20)11-19-17(21)15-5-4-10-22-15/h4-10H,11-12H2,1-3H3,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.632 kcal/mol

Physical Properties
Molecular Weight: 315.369 g/mol	logS: -5.47823	SlogP: 3.3167	Reactive groups: 1

Topological Properties
Globularity: 0.0365393	Sterimol/B1: 2.8216	Sterimol/B2: 2.8962	Sterimol/B3: 4.33944
Sterimol/B4: 4.60457	Sterimol/L: 20.6041

Surface and Volume Properties
Accessible surface: 609.403	Positive charged surface: 364.453	Negative charged surface: 244.95	Volume: 311.25
Hydrophobic surface: 445.523	Hydrophilic surface: 163.88

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.