MMsINC Database Search


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MMsINC code: MMs00633174

Type: Neutral
Formula: C₁₇H₁₈O₄

SMILES:

O1c2c(cccc2)C(O)=C(C(=O)CC2CCCCC2)C1=O

InChI:

InChI=1/C17H18O4/c18-13(10-11-6-2-1-3-7-11)15-16(19)12-8-4-5-9-14(12)21-17(15)20/h4-5,8-9,11,19H,1-3,6-7,10H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.1555 kcal/mol

Physical Properties
Molecular Weight: 286.327 g/mol	logS: -5.46921	SlogP: 3.4142	Reactive groups: 1

Topological Properties
Globularity: 0.0371604	Sterimol/B1: 2.8474	Sterimol/B2: 3.20168	Sterimol/B3: 3.43094
Sterimol/B4: 4.91963	Sterimol/L: 16.5091

Surface and Volume Properties
Accessible surface: 500.938	Positive charged surface: 333.132	Negative charged surface: 167.806	Volume: 272.875
Hydrophobic surface: 405.285	Hydrophilic surface: 95.653

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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: no related molecules available.