MMsINC Database Search


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MMsINC code: MMs02367338

Type: Neutral
Formula: C₁₇H₁₇NO₃

SMILES:

O(C)c1cc(ccc1)-c1[nH]c2c(c1)c(OC)ccc2OC

InChI:

InChI=1/C17H17NO3/c1-19-12-6-4-5-11(9-12)14-10-13-15(20-2)7-8-16(21-3)17(13)18-14/h4-10,18H,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.6861 kcal/mol

Physical Properties
Molecular Weight: 283.327 g/mol	logS: -4.2211	SlogP: 3.8607	Reactive groups: 0

Topological Properties
Globularity: 0.00778034	Sterimol/B1: 2.37479	Sterimol/B2: 2.37716	Sterimol/B3: 5.07634
Sterimol/B4: 6.72979	Sterimol/L: 15.0862

Surface and Volume Properties
Accessible surface: 538.105	Positive charged surface: 382.23	Negative charged surface: 150.064	Volume: 280.875
Hydrophobic surface: 491.986	Hydrophilic surface: 46.119

Pharmacophoric Properties
Hydrogen bond donors: 1	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.