MMsINC Database Search


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MMsINC code: MMs03702034

Type: Neutral
Formula: C₁₆H₂₁NO₄

SMILES:

Oc1cc2c(n(CCCCOC)c(C)c2C(OC)=O)cc1

InChI:

InChI=1/C16H21NO4/c1-11-15(16(19)21-3)13-10-12(18)6-7-14(13)17(11)8-4-5-9-20-2/h6-7,10,18H,4-5,8-9H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.9641 kcal/mol

Physical Properties
Molecular Weight: 291.347 g/mol	logS: -2.44814	SlogP: 3.13492	Reactive groups: 0

Topological Properties
Globularity: 0.0811544	Sterimol/B1: 2.38206	Sterimol/B2: 2.93243	Sterimol/B3: 4.92835
Sterimol/B4: 8.38535	Sterimol/L: 16.3839

Surface and Volume Properties
Accessible surface: 574.641	Positive charged surface: 415.065	Negative charged surface: 154.041	Volume: 290.75
Hydrophobic surface: 473.621	Hydrophilic surface: 101.02

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.