MMsINC Database Search


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MMsINC code: MMs00721783

Type: Neutral
Formula: C₁₄H₂₅NO₃

SMILES:

OC(=O)C(CCC(=O)NC1CCCCC1)CCC

InChI:

InChI=1/C14H25NO3/c1-2-6-11(14(17)18)9-10-13(16)15-12-7-4-3-5-8-12/h11-12H,2-10H2,1H3,(H,15,16)(H,17,18)/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=15.13 kcal/mol

Physical Properties
Molecular Weight: 255.358 g/mol	logS: -2.42791	SlogP: 2.7164	Reactive groups: 0

Topological Properties
Globularity: 0.0337071	Sterimol/B1: 2.87688	Sterimol/B2: 2.96769	Sterimol/B3: 3.3009
Sterimol/B4: 5.91086	Sterimol/L: 17.53

Surface and Volume Properties
Accessible surface: 528.361	Positive charged surface: 407.82	Negative charged surface: 120.541	Volume: 266.5
Hydrophobic surface: 390.711	Hydrophilic surface: 137.65

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs00721784
CHEMBRIDGE-ZINC02830068