MMsINC Database Search


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MMsINC code: MMs02268187

Type: Neutral
Formula: C₁₄H₂₀O₅

SMILES:

O(C(=O)C1=CC(CC1)C(CC(=O)CC(O)=O)C)CC

InChI:

InChI=1/C14H20O5/c1-3-19-14(18)11-5-4-10(7-11)9(2)6-12(15)8-13(16)17/h7,9-10H,3-6,8H2,1-2H3,(H,16,17)/t9-,10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.5352 kcal/mol

Physical Properties
Molecular Weight: 268.309 g/mol	logS: -2.26526	SlogP: 1.9559	Reactive groups: 1

Topological Properties
Globularity: 0.0738522	Sterimol/B1: 2.6764	Sterimol/B2: 3.25629	Sterimol/B3: 4.35705
Sterimol/B4: 6.13247	Sterimol/L: 16.4309

Surface and Volume Properties
Accessible surface: 526.177	Positive charged surface: 361.852	Negative charged surface: 164.325	Volume: 262
Hydrophobic surface: 320.376	Hydrophilic surface: 205.801

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs02268188
NCID-ZINC01619844