MMsINC Database Search


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MMsINC code: MMs01603792

Type: Neutral
Formula: C₂₀H₂₃NO₃

SMILES:

O(C(=O)c1ccccc1C)CC(=O)NC(CCC)c1ccccc1

InChI:

InChI=1/C20H23NO3/c1-3-9-18(16-11-5-4-6-12-16)21-19(22)14-24-20(23)17-13-8-7-10-15(17)2/h4-8,10-13,18H,3,9,14H2,1-2H3,(H,21,22)/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.0537 kcal/mol

Physical Properties
Molecular Weight: 325.408 g/mol	logS: -5.2252	SlogP: 3.90492	Reactive groups: 0

Topological Properties
Globularity: 0.0627919	Sterimol/B1: 2.18155	Sterimol/B2: 2.5102	Sterimol/B3: 5.23839
Sterimol/B4: 8.16518	Sterimol/L: 17.8753

Surface and Volume Properties
Accessible surface: 628.784	Positive charged surface: 390.033	Negative charged surface: 238.75	Volume: 334.375
Hydrophobic surface: 552.385	Hydrophilic surface: 76.399

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