MMsINC Database Search


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MMsINC code: MMs03493773

Type: Neutral
Formula: C₁₈H₂₁NO₄

SMILES:

O(C)C1C=CC(CC1O)Cc1nccc2c1cc(O)c(OC)c2

InChI:

InChI=1/C18H21NO4/c1-22-17-4-3-11(8-15(17)20)7-14-13-10-16(21)18(23-2)9-12(13)5-6-19-14/h3-6,9-11,15,17,20-21H,7-8H2,1-2H3/t11-,15-,17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.763 kcal/mol

Physical Properties
Molecular Weight: 315.369 g/mol	logS: -2.43401	SlogP: 2.44347	Reactive groups: 0

Topological Properties
Globularity: 0.0825056	Sterimol/B1: 2.80013	Sterimol/B2: 3.02558	Sterimol/B3: 4.01195
Sterimol/B4: 7.88843	Sterimol/L: 14.2416

Surface and Volume Properties
Accessible surface: 560.296	Positive charged surface: 435.153	Negative charged surface: 116.183	Volume: 301.25
Hydrophobic surface: 431.445	Hydrophilic surface: 128.851

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 3

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.