MMsINC Database Search


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MMsINC code: MMs00081904

Type: Neutral
Formula: C₁₅H₁₉NO₃

SMILES:

OC(=O)C1CCCCC1C(=O)NCc1ccccc1

InChI:

InChI=1/C15H19NO3/c17-14(16-10-11-6-2-1-3-7-11)12-8-4-5-9-13(12)15(18)19/h1-3,6-7,12-13H,4-5,8-10H2,(H,16,17)(H,18,19)/t12-,13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=22.2101 kcal/mol

Physical Properties
Molecular Weight: 261.321 g/mol	logS: -2.62263	SlogP: 2.4602	Reactive groups: 0

Topological Properties
Globularity: 0.0731615	Sterimol/B1: 3.02829	Sterimol/B2: 3.93011	Sterimol/B3: 4.12556
Sterimol/B4: 5.66992	Sterimol/L: 14.5554

Surface and Volume Properties
Accessible surface: 503.514	Positive charged surface: 329.965	Negative charged surface: 173.549	Volume: 257.625
Hydrophobic surface: 391.827	Hydrophilic surface: 111.687

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

MMs00081905
ASINEX-ZINC00142882