MMsINC Database Search


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MMsINC code: MMs01735803

Type: Neutral
Formula: C₁₈H₁₆O₃

SMILES:

O1C=C(C(=O)c2cc(CC)c(OC)cc12)c1ccccc1

InChI:

InChI=1/C18H16O3/c1-3-12-9-14-17(10-16(12)20-2)21-11-15(18(14)19)13-7-5-4-6-8-13/h4-11H,3H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.3633 kcal/mol

Physical Properties
Molecular Weight: 280.323 g/mol	logS: -4.98535	SlogP: 3.87377	Reactive groups: 1

Topological Properties
Globularity: 0.0454695	Sterimol/B1: 2.13501	Sterimol/B2: 2.23159	Sterimol/B3: 4.24508
Sterimol/B4: 6.41152	Sterimol/L: 15.8848

Surface and Volume Properties
Accessible surface: 526.152	Positive charged surface: 325.512	Negative charged surface: 200.64	Volume: 278.5
Hydrophobic surface: 469.848	Hydrophilic surface: 56.304

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.