MMsINC Database Search


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MMsINC code: MMs01815593

Type: Neutral
Formula: C₁₅H₂₀O₅

SMILES:

O(CCCC)c1ccc(cc1)CC(CC(O)=O)C(O)=O

InChI:

InChI=1/C15H20O5/c1-2-3-8-20-13-6-4-11(5-7-13)9-12(15(18)19)10-14(16)17/h4-7,12H,2-3,8-10H2,1H3,(H,16,17)(H,18,19)/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=23.6299 kcal/mol

Physical Properties
Molecular Weight: 280.32 g/mol	logS: -2.14457	SlogP: 2.58347	Reactive groups: 0

Topological Properties
Globularity: 0.0495301	Sterimol/B1: 3.13801	Sterimol/B2: 3.59305	Sterimol/B3: 4.61291
Sterimol/B4: 4.76107	Sterimol/L: 17.4672

Surface and Volume Properties
Accessible surface: 546.595	Positive charged surface: 353.296	Negative charged surface: 193.299	Volume: 271.625
Hydrophobic surface: 342.308	Hydrophilic surface: 204.287

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 5	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

MMs01815594
IBS-ZINC02252323