MMsINC Database Search


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MMsINC code: MMs01473031

Type: Neutral
Formula: C₁₅H₂₁NO₄

SMILES:

Oc1cc(ccc1C(OCC(=O)NC(CCC)C)=O)C

InChI:

InChI=1/C15H21NO4/c1-4-5-11(3)16-14(18)9-20-15(19)12-7-6-10(2)8-13(12)17/h6-8,11,17H,4-5,9H2,1-3H3,(H,16,18)/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.063 kcal/mol

Physical Properties
Molecular Weight: 279.336 g/mol	logS: -3.42256	SlogP: 2.16222	Reactive groups: 0

Topological Properties
Globularity: 0.0518517	Sterimol/B1: 2.35585	Sterimol/B2: 3.00842	Sterimol/B3: 5.17734
Sterimol/B4: 5.56821	Sterimol/L: 18.1077

Surface and Volume Properties
Accessible surface: 561.524	Positive charged surface: 378.09	Negative charged surface: 183.434	Volume: 281.125
Hydrophobic surface: 402.327	Hydrophilic surface: 159.197

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.