MMsINC Database Search


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MMsINC code: MMs02355469

Type: Neutral
Formula: C₁₅H₁₉NO₃

SMILES:

OC(=O)CC1CCCCC1NC(=O)c1ccccc1

InChI:

InChI=1/C15H19NO3/c17-14(18)10-12-8-4-5-9-13(12)16-15(19)11-6-2-1-3-7-11/h1-3,6-7,12-13H,4-5,8-10H2,(H,16,19)(H,17,18)/t12-,13+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.2988 kcal/mol

Physical Properties
Molecular Weight: 261.321 g/mol	logS: -2.75447	SlogP: 2.4499	Reactive groups: 0

Topological Properties
Globularity: 0.0837103	Sterimol/B1: 2.9199	Sterimol/B2: 3.62664	Sterimol/B3: 5.26498
Sterimol/B4: 5.55307	Sterimol/L: 14.0896

Surface and Volume Properties
Accessible surface: 494.373	Positive charged surface: 307.742	Negative charged surface: 186.631	Volume: 259.5
Hydrophobic surface: 372.639	Hydrophilic surface: 121.734

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs02355470
NCID-ZINC01732845