MMsINC Database Search


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MMsINC code: MMs03239259

Type: Neutral
Formula: C₁₈H₁₅NO₃

SMILES:

O1c2c(OC1)cc1c(c2)c(cnc1)Cc1ccc(OC)cc1

InChI:

InChI=1/C18H15NO3/c1-20-15-4-2-12(3-5-15)6-13-9-19-10-14-7-17-18(8-16(13)14)22-11-21-17/h2-5,7-10H,6,11H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.6541 kcal/mol

Physical Properties
Molecular Weight: 293.322 g/mol	logS: -3.81303	SlogP: 3.56287	Reactive groups: 0

Topological Properties
Globularity: 0.1139	Sterimol/B1: 2.68667	Sterimol/B2: 3.37218	Sterimol/B3: 4.7499
Sterimol/B4: 7.54754	Sterimol/L: 13.4321

Surface and Volume Properties
Accessible surface: 514.129	Positive charged surface: 361.008	Negative charged surface: 143.8	Volume: 279
Hydrophobic surface: 432.922	Hydrophilic surface: 81.207

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