MMsINC Database Search


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MMsINC code: MMs00608553

Type: Neutral
Formula: C₁₈H₁₉NO₄

SMILES:

O(CC(=O)NC(C)c1ccccc1)c1ccc(cc1OC)C=O

InChI:

InChI=1/C18H19NO4/c1-13(15-6-4-3-5-7-15)19-18(21)12-23-16-9-8-14(11-20)10-17(16)22-2/h3-11,13H,12H2,1-2H3,(H,19,21)/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.2775 kcal/mol

Physical Properties
Molecular Weight: 313.353 g/mol	logS: -3.75943	SlogP: 2.8594	Reactive groups: 1

Topological Properties
Globularity: 0.0376693	Sterimol/B1: 2.18161	Sterimol/B2: 3.66666	Sterimol/B3: 5.21496
Sterimol/B4: 6.62167	Sterimol/L: 17.8736

Surface and Volume Properties
Accessible surface: 594.535	Positive charged surface: 381.757	Negative charged surface: 212.777	Volume: 307.25
Hydrophobic surface: 457.67	Hydrophilic surface: 136.865

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.