MMsINC Database Search


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MMsINC code: MMs01780912

Type: Neutral
Formula: C₁₈H₂₀O₃

SMILES:

Oc1cc(O)c(cc1C(=O)Cc1ccccc1)CCCC

InChI:

InChI=1/C18H20O3/c1-2-3-9-14-11-15(18(21)12-16(14)19)17(20)10-13-7-5-4-6-8-13/h4-8,11-12,19,21H,2-3,9-10H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.8609 kcal/mol

Physical Properties
Molecular Weight: 284.355 g/mol	logS: -4.50139	SlogP: 3.86574	Reactive groups: 0

Topological Properties
Globularity: 0.062444	Sterimol/B1: 2.14688	Sterimol/B2: 2.91651	Sterimol/B3: 4.28139
Sterimol/B4: 7.72406	Sterimol/L: 16.72

Surface and Volume Properties
Accessible surface: 556.13	Positive charged surface: 360.166	Negative charged surface: 195.963	Volume: 291.25
Hydrophobic surface: 431.436	Hydrophilic surface: 124.694

Pharmacophoric Properties
Hydrogen bond donors: 2	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.