MMsINC Database Search


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MMsINC code: MMs02287728

Type: Neutral
Formula: C₂₀H₁₈O₃

SMILES:

O=C/1c2c(C\C\1=C/c1ccc(cc1C(OC)=O)C)cccc2C

InChI:

InChI=1/C20H18O3/c1-12-7-8-14(17(9-12)20(22)23-3)10-16-11-15-6-4-5-13(2)18(15)19(16)21/h4-10H,11H2,1-3H3/b16-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.08 kcal/mol

Physical Properties
Molecular Weight: 306.361 g/mol	logS: -5.48654	SlogP: 3.91241	Reactive groups: 1

Topological Properties
Globularity: 0.0460985	Sterimol/B1: 2.48362	Sterimol/B2: 2.90837	Sterimol/B3: 3.22285
Sterimol/B4: 8.53692	Sterimol/L: 15.0075

Surface and Volume Properties
Accessible surface: 568.202	Positive charged surface: 367.635	Negative charged surface: 200.568	Volume: 306.375
Hydrophobic surface: 503.734	Hydrophilic surface: 64.468

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.