MMsINC Database Search


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MMsINC code: MMs01549832

Type: Neutral
Formula: C₂₁H₂₀O₅

SMILES:

O(C(=O)c1ccc(cc1)C(OC)=O)CC(=O)c1cc2CCCCc2cc1

InChI:

InChI=1/C21H20O5/c1-25-20(23)15-7-9-16(10-8-15)21(24)26-13-19(22)18-11-6-14-4-2-3-5-17(14)12-18/h6-12H,2-5,13H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.5655 kcal/mol

Physical Properties
Molecular Weight: 352.386 g/mol	logS: -6.12383	SlogP: 3.39164	Reactive groups: 0

Topological Properties
Globularity: 0.00700359	Sterimol/B1: 2.56974	Sterimol/B2: 2.9351	Sterimol/B3: 2.97234
Sterimol/B4: 6.39422	Sterimol/L: 21.4987

Surface and Volume Properties
Accessible surface: 638.628	Positive charged surface: 415.304	Negative charged surface: 223.324	Volume: 336.25
Hydrophobic surface: 521.165	Hydrophilic surface: 117.463

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.