MMsINC Database Search


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MMsINC code: MMs01520285

Type: Neutral
Formula: C₂₀H₂₃NO₄

SMILES:

O(C(=O)c1[nH]c(C)c(C(=O)C)c1C)CC(=O)c1cc(C)c(cc1C)C

InChI:

InChI=1/C20H23NO4/c1-10-7-12(3)16(8-11(10)2)17(23)9-25-20(24)19-13(4)18(15(6)22)14(5)21-19/h7-8,21H,9H2,1-6H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.0787 kcal/mol

Physical Properties
Molecular Weight: 341.407 g/mol	logS: -4.66989	SlogP: 3.7991	Reactive groups: 0

Topological Properties
Globularity: 0.0158133	Sterimol/B1: 3.14823	Sterimol/B2: 3.25744	Sterimol/B3: 4.24612
Sterimol/B4: 5.40463	Sterimol/L: 19.0492

Surface and Volume Properties
Accessible surface: 630.07	Positive charged surface: 379.554	Negative charged surface: 250.516	Volume: 337.5
Hydrophobic surface: 508.186	Hydrophilic surface: 121.884

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.