MMsINC Database Search


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MMsINC code: MMs01622415

Type: Neutral
Formula: C₁₆H₂₁NO₄

SMILES:

Oc1ccc(cc1)C(OCC(=O)N1CCCCC1CC)=O

InChI:

InChI=1/C16H21NO4/c1-2-13-5-3-4-10-17(13)15(19)11-21-16(20)12-6-8-14(18)9-7-12/h6-9,13,18H,2-5,10-11H2,1H3/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.5307 kcal/mol

Physical Properties
Molecular Weight: 291.347 g/mol	logS: -2.75437	SlogP: 2.3401	Reactive groups: 0

Topological Properties
Globularity: 0.0266803	Sterimol/B1: 2.46576	Sterimol/B2: 2.77778	Sterimol/B3: 3.28652
Sterimol/B4: 7.68425	Sterimol/L: 16.4328

Surface and Volume Properties
Accessible surface: 544.733	Positive charged surface: 373.112	Negative charged surface: 171.621	Volume: 283.25
Hydrophobic surface: 411.478	Hydrophilic surface: 133.255

Pharmacophoric Properties
Hydrogen bond donors: 1	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.