MMsINC Database Search


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MMsINC code: MMs02869238

Type: Neutral
Formula: C₁₇H₂₅NO₄

SMILES:

Oc1ccc(NC(=O)C(CCCC)CC)cc1C(OCC)=O

InChI:

InChI=1/C17H25NO4/c1-4-7-8-12(5-2)16(20)18-13-9-10-15(19)14(11-13)17(21)22-6-3/h9-12,19H,4-8H2,1-3H3,(H,18,20)/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.2006 kcal/mol

Physical Properties
Molecular Weight: 307.39 g/mol	logS: -4.40574	SlogP: 3.7238	Reactive groups: 0

Topological Properties
Globularity: 0.0379821	Sterimol/B1: 2.37506	Sterimol/B2: 2.54455	Sterimol/B3: 3.33383
Sterimol/B4: 10.0843	Sterimol/L: 13.6165

Surface and Volume Properties
Accessible surface: 599.634	Positive charged surface: 421.197	Negative charged surface: 178.437	Volume: 313.5
Hydrophobic surface: 429.592	Hydrophilic surface: 170.042

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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Ions/Tautomers related molecules: no related molecules available.