MMsINC Database Search


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MMsINC code: MMs01978485

Type: Neutral
Formula: C₂₀H₁₈O₄

SMILES:

O1c2c(cc(CCC)c(OC(=O)C)c2)C(=CC1=O)c1ccccc1

InChI:

InChI=1/C20H18O4/c1-3-7-15-10-17-16(14-8-5-4-6-9-14)11-20(22)24-19(17)12-18(15)23-13(2)21/h4-6,8-12H,3,7H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.6723 kcal/mol

Physical Properties
Molecular Weight: 322.36 g/mol	logS: -6.09292	SlogP: 3.73236	Reactive groups: 0

Topological Properties
Globularity: 0.0933147	Sterimol/B1: 2.11844	Sterimol/B2: 2.52705	Sterimol/B3: 4.48898
Sterimol/B4: 9.71164	Sterimol/L: 14.1445

Surface and Volume Properties
Accessible surface: 574.661	Positive charged surface: 325.213	Negative charged surface: 249.448	Volume: 314.375
Hydrophobic surface: 447.592	Hydrophilic surface: 127.069

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.