MMsINC Database Search


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MMsINC code: MMs01483496

Type: Neutral
Formula: C₂₀H₂₃NO₃

SMILES:

O(C(=O)CCCC)CC(=O)NC(c1ccccc1)c1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.6717 kcal/mol

Physical Properties
Molecular Weight: 325.408 g/mol	logS: -4.94665	SlogP: 3.7211	Reactive groups: 1

Topological Properties
Globularity: 0.0602469	Sterimol/B1: 3.79742	Sterimol/B2: 4.10341	Sterimol/B3: 4.76163
Sterimol/B4: 6.55883	Sterimol/L: 18.8313

Surface and Volume Properties
Accessible surface: 638	Positive charged surface: 401.674	Negative charged surface: 236.325	Volume: 335.5
Hydrophobic surface: 540.05	Hydrophilic surface: 97.95

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.