MMsINC Database Search


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MMsINC code: MMs03364764

Type: Neutral
Formula: C₂₀H₁₈O₃

SMILES:

O1c2c(C=CC1(C)C)c(O)c(cc2)C(=O)\C=C\c1ccccc1

InChI:

InChI=1/C20H18O3/c1-20(2)13-12-16-18(23-20)11-9-15(19(16)22)17(21)10-8-14-6-4-3-5-7-14/h3-13,22H,1-2H3/b10-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.41 kcal/mol

Physical Properties
Molecular Weight: 306.361 g/mol	logS: -4.93458	SlogP: 4.4725	Reactive groups: 1

Topological Properties
Globularity: 0.021702	Sterimol/B1: 2.55518	Sterimol/B2: 3.24406	Sterimol/B3: 4.00011
Sterimol/B4: 5.74782	Sterimol/L: 18.2216

Surface and Volume Properties
Accessible surface: 564.342	Positive charged surface: 322.254	Negative charged surface: 242.087	Volume: 306
Hydrophobic surface: 447.073	Hydrophilic surface: 117.269

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.