MMsINC Database Search


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MMsINC code: MMs00696360

Type: Neutral
Formula: C₂₁H₂₀O₅

SMILES:

O1c2c(ccc(OC(=O)CCCOc3ccc(cc3)C)c2)C(=CC1=O)C

InChI:

InChI=1/C21H20O5/c1-14-5-7-16(8-6-14)24-11-3-4-20(22)25-17-9-10-18-15(2)12-21(23)26-19(18)13-17/h5-10,12-13H,3-4,11H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.5725 kcal/mol

Physical Properties
Molecular Weight: 352.386 g/mol	logS: -5.84989	SlogP: 4.08192	Reactive groups: 0

Topological Properties
Globularity: 0.0277189	Sterimol/B1: 3.46054	Sterimol/B2: 3.57208	Sterimol/B3: 4.10206
Sterimol/B4: 4.32877	Sterimol/L: 21.6178

Surface and Volume Properties
Accessible surface: 654.549	Positive charged surface: 386.715	Negative charged surface: 267.834	Volume: 335.875
Hydrophobic surface: 549.914	Hydrophilic surface: 104.635

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.