MMsINC Database Search


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MMsINC code: MMs03523282

Type: Neutral
Formula: C₁₈H₁₈O₃

SMILES:

Oc1cc2c(cc1C)C(=O)CC1C(=C2)C(=O)C=CC1(C)C

InChI:

InChI=1/C18H18O3/c1-10-6-12-11(8-16(10)20)7-13-14(9-17(12)21)18(2,3)5-4-15(13)19/h4-8,14,20H,9H2,1-3H3/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.2705 kcal/mol

Physical Properties
Molecular Weight: 282.339 g/mol	logS: -3.97634	SlogP: 3.45172	Reactive groups: 1

Topological Properties
Globularity: 0.101256	Sterimol/B1: 3.18507	Sterimol/B2: 3.76159	Sterimol/B3: 3.89974
Sterimol/B4: 5.51026	Sterimol/L: 13.6835

Surface and Volume Properties
Accessible surface: 490.107	Positive charged surface: 287.321	Negative charged surface: 202.786	Volume: 275.5
Hydrophobic surface: 329.393	Hydrophilic surface: 160.714

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.