MMsINC Database Search


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MMsINC code: MMs01365108

Type: Neutral
Formula: C₁₆H₂₁NO₄

SMILES:

Oc1ccc(cc1)C(OCC(=O)NC1CCCCC1C)=O

InChI:

InChI=1/C16H21NO4/c1-11-4-2-3-5-14(11)17-15(19)10-21-16(20)12-6-8-13(18)9-7-12/h6-9,11,14,18H,2-5,10H2,1H3,(H,17,19)/t11-,14+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.3607 kcal/mol

Physical Properties
Molecular Weight: 291.347 g/mol	logS: -3.25014	SlogP: 2.2439	Reactive groups: 0

Topological Properties
Globularity: 0.0685324	Sterimol/B1: 2.08709	Sterimol/B2: 2.48649	Sterimol/B3: 5.39374
Sterimol/B4: 5.5277	Sterimol/L: 17.0689

Surface and Volume Properties
Accessible surface: 551.22	Positive charged surface: 367.092	Negative charged surface: 184.128	Volume: 285.125
Hydrophobic surface: 411.113	Hydrophilic surface: 140.107

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.