MMsINC Database Search


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MMsINC code: MMs01671294

Type: Tautomer
Formula: C₁₈H₂₅NO₃

SMILES:

OC(=O)CC1(CCCCC1)CC(=O)Nc1ccc(cc1C)C

InChI:

InChI=1/C18H25NO3/c1-13-6-7-15(14(2)10-13)19-16(20)11-18(12-17(21)22)8-4-3-5-9-18/h6-7,10H,3-5,8-9,11-12H2,1-2H3,(H,19,20)(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.0511 kcal/mol

Physical Properties
Molecular Weight: 303.402 g/mol	logS: -4.65687	SlogP: 4.05724	Reactive groups: 0

Topological Properties
Globularity: 0.0663291	Sterimol/B1: 3.101	Sterimol/B2: 3.52649	Sterimol/B3: 4.04147
Sterimol/B4: 6.61786	Sterimol/L: 15.1175

Surface and Volume Properties
Accessible surface: 554.75	Positive charged surface: 374.928	Negative charged surface: 179.822	Volume: 303.375
Hydrophobic surface: 457.524	Hydrophilic surface: 97.226

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	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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Parent related molecule:

MMs01671293
ENAMINE-ZINC06550731