MMsINC Database Search


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MMsINC code: MMs01385594

Type: Neutral
Formula: C₁₈H₁₉NO₄

SMILES:

O(CC(=O)Nc1cc(C)c(cc1)C)c1cc(ccc1OC)C=O

InChI:

InChI=1/C18H19NO4/c1-12-4-6-15(8-13(12)2)19-18(21)11-23-17-9-14(10-20)5-7-16(17)22-3/h4-10H,11H2,1-3H3,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.323 kcal/mol

Physical Properties
Molecular Weight: 313.353 g/mol	logS: -4.43602	SlogP: 3.14204	Reactive groups: 1

Topological Properties
Globularity: 0.0189892	Sterimol/B1: 2.5849	Sterimol/B2: 3.53072	Sterimol/B3: 4.45128
Sterimol/B4: 6.5657	Sterimol/L: 17.2407

Surface and Volume Properties
Accessible surface: 591.234	Positive charged surface: 388.712	Negative charged surface: 202.522	Volume: 304.375
Hydrophobic surface: 466.981	Hydrophilic surface: 124.253

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.