MMsINC Database Search


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MMsINC code: MMs00256447

Type: Neutral
Formula: C₁₉H₁₈O₃

SMILES:

o1c2c(cccc2)c(C(=O)c2ccc(O)cc2)c1CCCC

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.2059 kcal/mol

Physical Properties
Molecular Weight: 294.35 g/mol	logS: -6.08667	SlogP: 4.71197	Reactive groups: 0

Topological Properties
Globularity: 0.159256	Sterimol/B1: 3.49253	Sterimol/B2: 4.13839	Sterimol/B3: 6.7385
Sterimol/B4: 6.87996	Sterimol/L: 13.0824

Surface and Volume Properties
Accessible surface: 559.246	Positive charged surface: 335.358	Negative charged surface: 220.609	Volume: 293.875
Hydrophobic surface: 449.194	Hydrophilic surface: 110.052

Pharmacophoric Properties
Hydrogen bond donors: 1	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.