MMsINC Database Search


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MMsINC code: MMs01877604

Type: Neutral
Formula: C₁₇H₁₈O₅

SMILES:

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

InChI:

InChI=1/C17H18O5/c1-10(2)6-7-21-12-4-5-13-11(3)14(9-16(18)19)17(20)22-15(13)8-12/h4-6,8H,7,9H2,1-3H3,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.778 kcal/mol

Physical Properties
Molecular Weight: 302.326 g/mol	logS: -4.19616	SlogP: 3.1988	Reactive groups: 0

Topological Properties
Globularity: 0.0274684	Sterimol/B1: 2.14004	Sterimol/B2: 3.02409	Sterimol/B3: 3.4012
Sterimol/B4: 6.3382	Sterimol/L: 18.4199

Surface and Volume Properties
Accessible surface: 552.344	Positive charged surface: 329.783	Negative charged surface: 222.561	Volume: 285.625
Hydrophobic surface: 381.424	Hydrophilic surface: 170.92

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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

MMs01877605
IBS-ZINC04045132