MMsINC Database Search


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MMsINC code: MMs03493612

Type: Neutral
Formula: C₁₇H₁₆O₅

SMILES:

O1c2c(C3=C(CCC3)C1=O)c(OC)cc1OC3OCCC3c12

InChI:

InChI=1/C17H16O5/c1-19-11-7-12-14(10-5-6-20-17(10)21-12)15-13(11)8-3-2-4-9(8)16(18)22-15/h7,10,17H,2-6H2,1H3/t10-,17+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.3709 kcal/mol

Physical Properties
Molecular Weight: 300.31 g/mol	logS: -4.0647	SlogP: 2.7741	Reactive groups: 0

Topological Properties
Globularity: 0.0624898	Sterimol/B1: 2.04846	Sterimol/B2: 2.91045	Sterimol/B3: 3.85218
Sterimol/B4: 9.29962	Sterimol/L: 14.0036

Surface and Volume Properties
Accessible surface: 501.076	Positive charged surface: 381.417	Negative charged surface: 119.659	Volume: 268.75
Hydrophobic surface: 407.793	Hydrophilic surface: 93.283

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.