MMsINC Database Search


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MMsINC code: MMs02274083

Type: Neutral
Formula: C₁₅H₂₁NO₃

SMILES:

OC(=O)CCCCCCCNC(=O)c1ccccc1

InChI:

InChI=1/C15H21NO3/c17-14(18)11-7-2-1-3-8-12-16-15(19)13-9-5-4-6-10-13/h4-6,9-10H,1-3,7-8,11-12H2,(H,16,19)(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=21.3859 kcal/mol

Physical Properties
Molecular Weight: 263.337 g/mol	logS: -3.04452	SlogP: 2.8416	Reactive groups: 0

Topological Properties
Globularity: 0.0107953	Sterimol/B1: 2.37442	Sterimol/B2: 2.37668	Sterimol/B3: 3.26957
Sterimol/B4: 5.05507	Sterimol/L: 20.4247

Surface and Volume Properties
Accessible surface: 558.184	Positive charged surface: 369.786	Negative charged surface: 188.398	Volume: 270
Hydrophobic surface: 414.312	Hydrophilic surface: 143.872

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs02274084
NCID-ZINC01628236