MMsINC Database Search


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MMsINC code: MMs02091341

Type: Neutral
Formula: C₁₈H₁₆O₅

SMILES:

O1c2c(ccc(OC)c2)C(=O)C=C1c1cccc(OC)c1OC

InChI:

InChI=1/C18H16O5/c1-20-11-7-8-12-14(19)10-17(23-16(12)9-11)13-5-4-6-15(21-2)18(13)22-3/h4-10H,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.101 kcal/mol

Physical Properties
Molecular Weight: 312.321 g/mol	logS: -4.69963	SlogP: 3.3286	Reactive groups: 1

Topological Properties
Globularity: 0.0311713	Sterimol/B1: 2.71611	Sterimol/B2: 2.771	Sterimol/B3: 3.29114
Sterimol/B4: 6.9013	Sterimol/L: 16.0757

Surface and Volume Properties
Accessible surface: 543.297	Positive charged surface: 381.83	Negative charged surface: 161.467	Volume: 290.5
Hydrophobic surface: 474.141	Hydrophilic surface: 69.156

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.