MMsINC Database Search


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MMsINC code: MMs02596606

Type: Neutral
Formula: C₂₀H₂₃NO₃

SMILES:

O(C(=O)c1ccc(cc1)C(C)(C)C)CC(=O)Nc1ccc(cc1)C

InChI:

InChI=1/C20H23NO3/c1-14-5-11-17(12-6-14)21-18(22)13-24-19(23)15-7-9-16(10-8-15)20(2,3)4/h5-12H,13H2,1-4H3,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.292 kcal/mol

Physical Properties
Molecular Weight: 325.408 g/mol	logS: -6.25654	SlogP: 4.08802	Reactive groups: 0

Topological Properties
Globularity: 0.0215982	Sterimol/B1: 2.51313	Sterimol/B2: 3.57002	Sterimol/B3: 3.64078
Sterimol/B4: 6.90487	Sterimol/L: 19.6426

Surface and Volume Properties
Accessible surface: 628.402	Positive charged surface: 389.861	Negative charged surface: 238.541	Volume: 333.25
Hydrophobic surface: 492.872	Hydrophilic surface: 135.53

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.