MMsINC Database Search


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MMsINC code: MMs03153501

Type: Neutral
Formula: C₂₃H₂₃NO₃

SMILES:

O(c1ccc(NCc2cc(OC)c(OCC=C)cc2)cc1)c1ccccc1

InChI:

InChI=1/C23H23NO3/c1-3-15-26-22-14-9-18(16-23(22)25-2)17-24-19-10-12-21(13-11-19)27-20-7-5-4-6-8-20/h3-14,16,24H,1,15,17H2,2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=115.164 kcal/mol

Physical Properties
Molecular Weight: 361.441 g/mol	logS: -5.32894	SlogP: 5.9308	Reactive groups: 0

Topological Properties
Globularity: 0.0508152	Sterimol/B1: 2.37034	Sterimol/B2: 3.76133	Sterimol/B3: 5.39009
Sterimol/B4: 7.58106	Sterimol/L: 21.6962

Surface and Volume Properties
Accessible surface: 691.687	Positive charged surface: 445.214	Negative charged surface: 246.473	Volume: 367.625
Hydrophobic surface: 599.572	Hydrophilic surface: 92.115

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.