MMsINC Database Search


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MMsINC code: MMs00500594

Type: Tautomer
Formula: C₁₈H₂₁NO₃

SMILES:

O=C1/C(=C(\O)/C)/C(N(C1=O)C1CCCCC1)c1ccccc1

InChI:

InChI=1/C18H21NO3/c1-12(20)15-16(13-8-4-2-5-9-13)19(18(22)17(15)21)14-10-6-3-7-11-14/h2,4-5,8-9,14,16,20H,3,6-7,10-11H2,1H3/b15-12+/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.5314 kcal/mol

Physical Properties
Molecular Weight: 299.37 g/mol	logS: -3.5732	SlogP: 3.3992	Reactive groups: 1

Topological Properties
Globularity: 0.156759	Sterimol/B1: 2.59984	Sterimol/B2: 3.39499	Sterimol/B3: 4.06095
Sterimol/B4: 8.38049	Sterimol/L: 13.6383

Surface and Volume Properties
Accessible surface: 515.164	Positive charged surface: 337.081	Negative charged surface: 178.082	Volume: 295
Hydrophobic surface: 420.64	Hydrophilic surface: 94.524

Pharmacophoric Properties
Hydrogen bond donors: 2	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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Parent related molecule:

MMs00500592
CHEMBLOCK-ZINC00128000