MMsINC Database Search


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MMsINC code: MMs02741978

Type: Neutral
Formula: C₁₆H₁₆O₃

SMILES:

O(C)c1cc(OC)cc2c1-c1c(cc(O)cc1)CC2

InChI:

InChI=1/C16H16O3/c1-18-13-8-11-4-3-10-7-12(17)5-6-14(10)16(11)15(9-13)19-2/h5-9,17H,3-4H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.4501 kcal/mol

Physical Properties
Molecular Weight: 256.301 g/mol	logS: -4.39587	SlogP: 3.17494	Reactive groups: 0

Topological Properties
Globularity: 0.0285433	Sterimol/B1: 2.87135	Sterimol/B2: 3.04771	Sterimol/B3: 4.62433
Sterimol/B4: 5.88696	Sterimol/L: 14.5919

Surface and Volume Properties
Accessible surface: 476.555	Positive charged surface: 344.396	Negative charged surface: 122.076	Volume: 250.375
Hydrophobic surface: 415.755	Hydrophilic surface: 60.8

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.