MMsINC Database Search


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MMsINC code: MMs02334237

Type: Neutral
Formula: C₁₉H₂₄O₇

SMILES:

Oc1ccc(cc1)C(C(C(=O)C)C(OCC)=O)C(C(=O)C)C(OCC)=O

InChI:

InChI=1/C19H24O7/c1-5-25-18(23)15(11(3)20)17(13-7-9-14(22)10-8-13)16(12(4)21)19(24)26-6-2/h7-10,15-17,22H,5-6H2,1-4H3/t15-,16+,17-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.634 kcal/mol

Physical Properties
Molecular Weight: 364.394 g/mol	logS: -2.59366	SlogP: 2.0124	Reactive groups: 0

Topological Properties
Globularity: 0.203615	Sterimol/B1: 2.32368	Sterimol/B2: 3.20695	Sterimol/B3: 5.95355
Sterimol/B4: 9.13629	Sterimol/L: 14.5846

Surface and Volume Properties
Accessible surface: 602.776	Positive charged surface: 391.311	Negative charged surface: 211.465	Volume: 342.875
Hydrophobic surface: 413.648	Hydrophilic surface: 189.128

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.