MMsINC Database Search


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MMsINC code: MMs02096635

Type: Neutral
Formula: C₁₇H₂₁NO₄

SMILES:

O(c1cc(ccc1OC)C(CC(OC)=O)C#N)C1CCCC1

InChI:

InChI=1/C17H21NO4/c1-20-15-8-7-12(13(11-18)10-17(19)21-2)9-16(15)22-14-5-3-4-6-14/h7-9,13-14H,3-6,10H2,1-2H3/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.4959 kcal/mol

Physical Properties
Molecular Weight: 303.358 g/mol	logS: -3.01861	SlogP: 3.18688	Reactive groups: 1

Topological Properties
Globularity: 0.0822098	Sterimol/B1: 2.00423	Sterimol/B2: 3.34161	Sterimol/B3: 5.29593
Sterimol/B4: 9.76923	Sterimol/L: 15.6828

Surface and Volume Properties
Accessible surface: 586.438	Positive charged surface: 427.808	Negative charged surface: 158.631	Volume: 299.5
Hydrophobic surface: 476.503	Hydrophilic surface: 109.935

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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: no related molecules available.