MMsINC Database Search


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MMsINC code: MMs01481287

Type: Neutral
Formula: C₁₈H₁₉NO₃

SMILES:

O(Cc1cc(ccc1C)C)C(=O)CNC(=O)c1ccccc1

InChI:

InChI=1/C18H19NO3/c1-13-8-9-14(2)16(10-13)12-22-17(20)11-19-18(21)15-6-4-3-5-7-15/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)=70.0998 kcal/mol

Physical Properties
Molecular Weight: 297.354 g/mol	logS: -4.65492	SlogP: 3.04304	Reactive groups: 1

Topological Properties
Globularity: 0.00655874	Sterimol/B1: 1.98578	Sterimol/B2: 2.51229	Sterimol/B3: 2.51646
Sterimol/B4: 7.69055	Sterimol/L: 18.5525

Surface and Volume Properties
Accessible surface: 582.215	Positive charged surface: 341.027	Negative charged surface: 241.188	Volume: 301
Hydrophobic surface: 498.316	Hydrophilic surface: 83.899

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.