MMsINC Database Search


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MMsINC code: MMs03912491

Type: Neutral
Formula: C₁₉H₁₈O₃

SMILES:

O1c2c(cccc2)C(O)=C(C(C)c2ccc(cc2)CC)C1=O

InChI:

InChI=1/C19H18O3/c1-3-13-8-10-14(11-9-13)12(2)17-18(20)15-6-4-5-7-16(15)22-19(17)21/h4-12,20H,3H2,1-2H3/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.2183 kcal/mol

Physical Properties
Molecular Weight: 294.35 g/mol	logS: -5.7884	SlogP: 4.24077	Reactive groups: 0

Topological Properties
Globularity: 0.135387	Sterimol/B1: 2.0343	Sterimol/B2: 3.42125	Sterimol/B3: 4.70097
Sterimol/B4: 7.56711	Sterimol/L: 14.6986

Surface and Volume Properties
Accessible surface: 524.373	Positive charged surface: 322.738	Negative charged surface: 201.634	Volume: 290.875
Hydrophobic surface: 413.054	Hydrophilic surface: 111.319

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.