MMsINC Database Search


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MMsINC code: MMs00888507

Type: Neutral
Formula: C₁₆H₁₉NO₃

SMILES:

O(CCn1c(ccc1CCC(O)=O)-c1ccccc1)C

InChI:

InChI=1/C16H19NO3/c1-20-12-11-17-14(8-10-16(18)19)7-9-15(17)13-5-3-2-4-6-13/h2-7,9H,8,10-12H2,1H3,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.4148 kcal/mol

Physical Properties
Molecular Weight: 273.332 g/mol	logS: -2.32564	SlogP: 3.08507	Reactive groups: 0

Topological Properties
Globularity: 0.0555627	Sterimol/B1: 2.43734	Sterimol/B2: 2.44875	Sterimol/B3: 3.69142
Sterimol/B4: 9.03533	Sterimol/L: 15.2704

Surface and Volume Properties
Accessible surface: 521.203	Positive charged surface: 336.594	Negative charged surface: 184.609	Volume: 276.625
Hydrophobic surface: 404.015	Hydrophilic surface: 117.188

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs00888508
CHEMDIV-ZINC02871842