MMsINC Database Search


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MMsINC code: MMs00749075

Type: Neutral
Formula: C₁₈H₁₆O₄

SMILES:

O1c2c(ccc(O)c2C)C(=O)C(c2ccc(OC)cc2)=C1C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.9043 kcal/mol

Physical Properties
Molecular Weight: 296.322 g/mol	logS: -4.41434	SlogP: 3.71552	Reactive groups: 1

Topological Properties
Globularity: 0.0445351	Sterimol/B1: 2.80637	Sterimol/B2: 3.10912	Sterimol/B3: 3.56359
Sterimol/B4: 6.48574	Sterimol/L: 17.028

Surface and Volume Properties
Accessible surface: 531.976	Positive charged surface: 340.465	Negative charged surface: 191.511	Volume: 282.375
Hydrophobic surface: 444.831	Hydrophilic surface: 87.145

Pharmacophoric Properties
Hydrogen bond donors: 1	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.