MMsINC Database Search


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MMsINC code: MMs02044449

Type: Neutral
Formula: C₂₁H₂₀O₅

SMILES:

O1c2c(cc(OC(C(OCC)=O)C)cc2)C(C)=C(c2ccccc2)C1=O

InChI:

InChI=1/C21H20O5/c1-4-24-20(22)14(3)25-16-10-11-18-17(12-16)13(2)19(21(23)26-18)15-8-6-5-7-9-15/h5-12,14H,4H2,1-3H3/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=116.579 kcal/mol

Physical Properties
Molecular Weight: 352.386 g/mol	logS: -5.99186	SlogP: 3.8667	Reactive groups: 0

Topological Properties
Globularity: 0.0494341	Sterimol/B1: 2.45364	Sterimol/B2: 2.91691	Sterimol/B3: 4.4075
Sterimol/B4: 8.67263	Sterimol/L: 18.0824

Surface and Volume Properties
Accessible surface: 629.517	Positive charged surface: 373.979	Negative charged surface: 255.538	Volume: 337
Hydrophobic surface: 492.226	Hydrophilic surface: 137.291

Pharmacophoric Properties
Hydrogen bond donors: 0	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.