MMsINC Database Search


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MMsINC code: MMs00130553

Type: Neutral
Formula: C₁₈H₁₇NO₄

SMILES:

O1c2cc(C(=O)C)c(NC(=O)CCc3ccccc3)cc2OC1

InChI:

InChI=1/C18H17NO4/c1-12(20)14-9-16-17(23-11-22-16)10-15(14)19-18(21)8-7-13-5-3-2-4-6-13/h2-6,9-10H,7-8,11H2,1H3,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.4294 kcal/mol

Physical Properties
Molecular Weight: 311.337 g/mol	logS: -3.56563	SlogP: 3.18917	Reactive groups: 0

Topological Properties
Globularity: 0.0363235	Sterimol/B1: 2.3797	Sterimol/B2: 3.03801	Sterimol/B3: 3.5875
Sterimol/B4: 8.17746	Sterimol/L: 17.0839

Surface and Volume Properties
Accessible surface: 561.744	Positive charged surface: 354.749	Negative charged surface: 206.996	Volume: 294.25
Hydrophobic surface: 441.728	Hydrophilic surface: 120.016

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.