MMsINC Database Search


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MMsINC code: MMs02371370

Type: Neutral
Formula: C₁₈H₁₉NO₃

SMILES:

OC(=O)c1ccccc1C(=O)NC(C(C)C)c1ccccc1

InChI:

InChI=1/C18H19NO3/c1-12(2)16(13-8-4-3-5-9-13)19-17(20)14-10-6-7-11-15(14)18(21)22/h3-12,16H,1-2H3,(H,19,20)(H,21,22)/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.29 kcal/mol

Physical Properties
Molecular Weight: 297.354 g/mol	logS: -3.99906	SlogP: 3.6074	Reactive groups: 0

Topological Properties
Globularity: 0.102161	Sterimol/B1: 2.05527	Sterimol/B2: 3.50686	Sterimol/B3: 5.23766
Sterimol/B4: 6.56879	Sterimol/L: 14.0601

Surface and Volume Properties
Accessible surface: 526.621	Positive charged surface: 311.644	Negative charged surface: 214.976	Volume: 293
Hydrophobic surface: 391.827	Hydrophilic surface: 134.794

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	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

MMs02371371
NCID-ZINC01848486