MMsINC Database Search


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MMsINC code: MMs00596001

Type: Neutral
Formula: C₁₄H₁₉NO₄

SMILES:

O1CCCC1CNC(=O)c1c(OC)cccc1OC

InChI:

InChI=1/C14H19NO4/c1-17-11-6-3-7-12(18-2)13(11)14(16)15-9-10-5-4-8-19-10/h3,6-7,10H,4-5,8-9H2,1-2H3,(H,15,16)/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.4195 kcal/mol

Physical Properties
Molecular Weight: 265.309 g/mol	logS: -2.32679	SlogP: 1.6126	Reactive groups: 0

Topological Properties
Globularity: 0.076891	Sterimol/B1: 2.26259	Sterimol/B2: 3.7049	Sterimol/B3: 4.10152
Sterimol/B4: 9.54086	Sterimol/L: 14.3276

Surface and Volume Properties
Accessible surface: 533.537	Positive charged surface: 420.976	Negative charged surface: 112.56	Volume: 257.5
Hydrophobic surface: 473.596	Hydrophilic surface: 59.941

Pharmacophoric Properties
Hydrogen bond donors: 1	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.