MMsINC Database Search


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MMsINC code: MMs03018112

Type: Neutral
Formula: C₁₈H₁₉NO₃

SMILES:

O\1Cc2c(cccc2)/C/1=N\CCc1cc(OC)c(OC)cc1

InChI:

InChI=1/C18H19NO3/c1-20-16-8-7-13(11-17(16)21-2)9-10-19-18-15-6-4-3-5-14(15)12-22-18/h3-8,11H,9-10,12H2,1-2H3/b19-18+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.452 kcal/mol

Physical Properties
Molecular Weight: 297.354 g/mol	logS: -3.91391	SlogP: 3.48967	Reactive groups: 0

Topological Properties
Globularity: 0.142715	Sterimol/B1: 2.25143	Sterimol/B2: 3.74423	Sterimol/B3: 5.03001
Sterimol/B4: 6.8059	Sterimol/L: 15.8063

Surface and Volume Properties
Accessible surface: 567.697	Positive charged surface: 408.729	Negative charged surface: 158.968	Volume: 296.375
Hydrophobic surface: 492.69	Hydrophilic surface: 75.007

Pharmacophoric Properties
Hydrogen bond donors: 0	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: no related molecules available.