MMsINC Database Search


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MMsINC code: MMs02565779

Type: Neutral
Formula: C₁₈H₁₆O₄

SMILES:

O1c2c(ccc(c2)C)C(=O)C(OC)=C1c1ccc(OC)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.0989 kcal/mol

Physical Properties
Molecular Weight: 296.322 g/mol	logS: -5.1592	SlogP: 3.59392	Reactive groups: 1

Topological Properties
Globularity: 0.0486382	Sterimol/B1: 2.42707	Sterimol/B2: 3.08555	Sterimol/B3: 3.52427
Sterimol/B4: 7.25812	Sterimol/L: 16.731

Surface and Volume Properties
Accessible surface: 534.341	Positive charged surface: 366.19	Negative charged surface: 168.151	Volume: 283.75
Hydrophobic surface: 485.972	Hydrophilic surface: 48.369

Pharmacophoric Properties
Hydrogen bond donors: 0	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.