MMsINC Database Search


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MMsINC code: MMs01452058

Type: Neutral
Formula: C₁₈H₁₉NO₄

SMILES:

O(CC(=O)NCc1ccccc1)c1cc(OC)ccc1C(=O)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.179 kcal/mol

Physical Properties
Molecular Weight: 313.353 g/mol	logS: -3.73838	SlogP: 2.8594	Reactive groups: 0

Topological Properties
Globularity: 0.0341174	Sterimol/B1: 2.43392	Sterimol/B2: 3.61548	Sterimol/B3: 3.62042
Sterimol/B4: 9.55163	Sterimol/L: 16.7825

Surface and Volume Properties
Accessible surface: 596.552	Positive charged surface: 391.534	Negative charged surface: 205.018	Volume: 306.75
Hydrophobic surface: 498.495	Hydrophilic surface: 98.057

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.