MMsINC Database Search


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MMsINC code: MMs02292117

Type: Neutral
Formula: C₁₄H₁₉NO₃

SMILES:

OC(=O)C(NC(=O)Cc1ccccc1)C(CC)C

InChI:

InChI=1/C14H19NO3/c1-3-10(2)13(14(17)18)15-12(16)9-11-7-5-4-6-8-11/h4-8,10,13H,3,9H2,1-2H3,(H,15,16)(H,17,18)/t10-,13+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.2814 kcal/mol

Physical Properties
Molecular Weight: 249.31 g/mol	logS: -2.83429	SlogP: 1.84457	Reactive groups: 0

Topological Properties
Globularity: 0.0823669	Sterimol/B1: 2.57213	Sterimol/B2: 3.1649	Sterimol/B3: 3.73837
Sterimol/B4: 7.10129	Sterimol/L: 14.5648

Surface and Volume Properties
Accessible surface: 498.693	Positive charged surface: 307.427	Negative charged surface: 191.266	Volume: 253
Hydrophobic surface: 353.625	Hydrophilic surface: 145.068

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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

MMs02292118
NCID-ZINC01653020