MMsINC Database Search


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MMsINC code: MMs02575447

Type: Neutral
Formula: C₂₀H₂₃NO₃

SMILES:

O(C(C(=O)Nc1ccc(cc1)CC)C)C(=O)CCc1ccccc1

InChI:

InChI=1/C20H23NO3/c1-3-16-9-12-18(13-10-16)21-20(23)15(2)24-19(22)14-11-17-7-5-4-6-8-17/h4-10,12-13,15H,3,11,14H2,1-2H3,(H,21,23)/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.7722 kcal/mol

Physical Properties
Molecular Weight: 325.408 g/mol	logS: -5.02278	SlogP: 3.75194	Reactive groups: 1

Topological Properties
Globularity: 0.0223358	Sterimol/B1: 2.75328	Sterimol/B2: 3.06781	Sterimol/B3: 3.6979
Sterimol/B4: 6.88552	Sterimol/L: 20.7769

Surface and Volume Properties
Accessible surface: 645.463	Positive charged surface: 393.554	Negative charged surface: 251.909	Volume: 333.125
Hydrophobic surface: 530.312	Hydrophilic surface: 115.151

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.