MMsINC Database Search


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MMsINC code: MMs01579003

Type: Neutral
Formula: C₂₀H₂₃NO₃

SMILES:

O(C(=O)c1c(cc(cc1C)C)C)CC(=O)Nc1ccccc1CC

InChI:

InChI=1/C20H23NO3/c1-5-16-8-6-7-9-17(16)21-18(22)12-24-20(23)19-14(3)10-13(2)11-15(19)4/h6-11H,5,12H2,1-4H3,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.2019 kcal/mol

Physical Properties
Molecular Weight: 325.408 g/mol	logS: -5.86049	SlogP: 3.96973	Reactive groups: 0

Topological Properties
Globularity: 0.085644	Sterimol/B1: 2.55967	Sterimol/B2: 3.63364	Sterimol/B3: 5.11308
Sterimol/B4: 7.08089	Sterimol/L: 17.7252

Surface and Volume Properties
Accessible surface: 623.482	Positive charged surface: 376.398	Negative charged surface: 247.084	Volume: 332.125
Hydrophobic surface: 541.99	Hydrophilic surface: 81.492

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.