MMsINC Database Search


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MMsINC code: MMs01737363

Type: Neutral
Formula: C₁₅H₁₆O₅

SMILES:

O1c2c(ccc(OC(=O)C)c2)C(C)=C(CC(O)C)C1=O

InChI:

InChI=1/C15H16O5/c1-8(16)6-13-9(2)12-5-4-11(19-10(3)17)7-14(12)20-15(13)18/h4-5,7-8,16H,6H2,1-3H3/t8-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.5822 kcal/mol

Physical Properties
Molecular Weight: 276.288 g/mol	logS: -3.4711	SlogP: 2.0753	Reactive groups: 0

Topological Properties
Globularity: 0.0348795	Sterimol/B1: 2.1621	Sterimol/B2: 2.86599	Sterimol/B3: 3.18755
Sterimol/B4: 6.42995	Sterimol/L: 16.3206

Surface and Volume Properties
Accessible surface: 501.556	Positive charged surface: 302.041	Negative charged surface: 199.515	Volume: 257.125
Hydrophobic surface: 352.022	Hydrophilic surface: 149.534

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.