MMsINC Database Search


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MMsINC code: MMs00101996

Type: Neutral
Formula: C₁₈H₁₉NO₄

SMILES:

O(CC(=O)Nc1cc(ccc1C)C)c1ccc(cc1OC)C=O

InChI:

InChI=1/C18H19NO4/c1-12-4-5-13(2)15(8-12)19-18(21)11-23-16-7-6-14(10-20)9-17(16)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)=108.069 kcal/mol

Physical Properties
Molecular Weight: 313.353 g/mol	logS: -4.12257	SlogP: 3.14204	Reactive groups: 1

Topological Properties
Globularity: 0.0186984	Sterimol/B1: 2.20119	Sterimol/B2: 2.62134	Sterimol/B3: 3.62992
Sterimol/B4: 7.67033	Sterimol/L: 17.3817

Surface and Volume Properties
Accessible surface: 589.619	Positive charged surface: 391.112	Negative charged surface: 198.507	Volume: 305.125
Hydrophobic surface: 479.157	Hydrophilic surface: 110.462

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.