MMsINC Database Search


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MMsINC code: MMs02704368

Type: Neutral
Formula: C₂₁H₁₈O₄

SMILES:

Oc1c2c(ccc1C(OC(C(=O)c1ccccc1)CC)=O)cccc2

InChI:

InChI=1/C21H18O4/c1-2-18(19(22)15-9-4-3-5-10-15)25-21(24)17-13-12-14-8-6-7-11-16(14)20(17)23/h3-13,18,23H,2H2,1H3/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.144 kcal/mol

Physical Properties
Molecular Weight: 334.371 g/mol	logS: -5.91077	SlogP: 4.3637	Reactive groups: 0

Topological Properties
Globularity: 0.0560392	Sterimol/B1: 2.08644	Sterimol/B2: 2.37392	Sterimol/B3: 4.94387
Sterimol/B4: 6.49683	Sterimol/L: 18.553

Surface and Volume Properties
Accessible surface: 584.578	Positive charged surface: 319.871	Negative charged surface: 255.154	Volume: 320.5
Hydrophobic surface: 482.984	Hydrophilic surface: 101.594

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.