MMsINC Database Search


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MMsINC code: MMs02228709

Type: Neutral
Formula: C₁₀H₁₅NO₃

SMILES:

O(CCN)c1c(OC)cccc1OC

InChI:

InChI=1/C10H15NO3/c1-12-8-4-3-5-9(13-2)10(8)14-7-6-11/h3-5H,6-7,11H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.2367 kcal/mol

Physical Properties
Molecular Weight: 197.234 g/mol	logS: -1.22738	SlogP: 1.0413	Reactive groups: 0

Topological Properties
Globularity: 0.0663706	Sterimol/B1: 1.969	Sterimol/B2: 2.42629	Sterimol/B3: 2.85775
Sterimol/B4: 8.79162	Sterimol/L: 11.0348

Surface and Volume Properties
Accessible surface: 425.671	Positive charged surface: 356.563	Negative charged surface: 69.1075	Volume: 197.875
Hydrophobic surface: 355.813	Hydrophilic surface: 69.858

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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

MMs02228710
NCID-ZINC01567710