MMsINC Database Search


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MMsINC code: MMs01584133

Type: Neutral
Formula: C₁₆H₂₁NO₄

SMILES:

Oc1cc(ccc1)C(OC(C(=O)NC1CCCCC1)C)=O

InChI:

InChI=1/C16H21NO4/c1-11(15(19)17-13-7-3-2-4-8-13)21-16(20)12-6-5-9-14(18)10-12/h5-6,9-11,13,18H,2-4,7-8H2,1H3,(H,17,19)/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.301 kcal/mol

Physical Properties
Molecular Weight: 291.347 g/mol	logS: -3.37558	SlogP: 2.3864	Reactive groups: 0

Topological Properties
Globularity: 0.0492533	Sterimol/B1: 2.08063	Sterimol/B2: 2.70895	Sterimol/B3: 4.05733
Sterimol/B4: 6.54023	Sterimol/L: 17.5508

Surface and Volume Properties
Accessible surface: 563.559	Positive charged surface: 373.852	Negative charged surface: 189.707	Volume: 285.625
Hydrophobic surface: 424.792	Hydrophilic surface: 138.767

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.