MMsINC Database Search


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MMsINC code: MMs01880602

Type: Neutral
Formula: C₂₀H₁₇NO₃

SMILES:

O1c2c(OC1)cc-1c(CCn3cc(cc-13)-c1ccc(OC)cc1)c2

InChI:

InChI=1/C20H17NO3/c1-22-16-4-2-13(3-5-16)15-8-18-17-10-20-19(23-12-24-20)9-14(17)6-7-21(18)11-15/h2-5,8-11H,6-7,12H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.5179 kcal/mol

Physical Properties
Molecular Weight: 319.36 g/mol	logS: -4.73302	SlogP: 4.38187	Reactive groups: 0

Topological Properties
Globularity: 0.0119523	Sterimol/B1: 2.86957	Sterimol/B2: 3.04373	Sterimol/B3: 4.03965
Sterimol/B4: 5.51306	Sterimol/L: 18.6468

Surface and Volume Properties
Accessible surface: 566.03	Positive charged surface: 375.334	Negative charged surface: 190.696	Volume: 305.625
Hydrophobic surface: 475.703	Hydrophilic surface: 90.327

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.