MMsINC Database Search


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MMsINC code: MMs00587771

Type: Neutral
Formula: C₂₀H₂₃NO₃

SMILES:

O(C(=O)c1ccc(NC(=O)c2cc(C)c(cc2)C)cc1)CC(C)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.8847 kcal/mol

Physical Properties
Molecular Weight: 325.408 g/mol	logS: -5.41519	SlogP: 4.36854	Reactive groups: 0

Topological Properties
Globularity: 0.0126219	Sterimol/B1: 2.77817	Sterimol/B2: 3.0467	Sterimol/B3: 3.12124
Sterimol/B4: 5.20598	Sterimol/L: 20.8693

Surface and Volume Properties
Accessible surface: 637.277	Positive charged surface: 388.378	Negative charged surface: 248.899	Volume: 333.125
Hydrophobic surface: 522.282	Hydrophilic surface: 114.995

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.