MMsINC Database Search


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MMsINC code: MMs00834847

Type: Neutral
Formula: C₁₈H₁₆O₄

SMILES:

O1C=C(Oc2ccccc2CC)C(=O)c2c1cc(OC)cc2

InChI:

InChI=1/C18H16O4/c1-3-12-6-4-5-7-15(12)22-17-11-21-16-10-13(20-2)8-9-14(16)18(17)19/h4-11H,3H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.7989 kcal/mol

Physical Properties
Molecular Weight: 296.322 g/mol	logS: -5.0266	SlogP: 3.75307	Reactive groups: 1

Topological Properties
Globularity: 0.0715479	Sterimol/B1: 2.40407	Sterimol/B2: 3.2751	Sterimol/B3: 4.10877
Sterimol/B4: 7.20639	Sterimol/L: 16.4269

Surface and Volume Properties
Accessible surface: 531.751	Positive charged surface: 325.496	Negative charged surface: 206.254	Volume: 283.75
Hydrophobic surface: 462.095	Hydrophilic surface: 69.656

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.