MMsINC Database Search


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MMsINC code: MMs02991018

Type: Neutral
Formula: C₁₈H₁₆O₃

SMILES:

OC(=O)c1ccccc1C(=O)c1cc2CCCCc2cc1

InChI:

InChI=1/C18H16O3/c19-17(15-7-3-4-8-16(15)18(20)21)14-10-9-12-5-1-2-6-13(12)11-14/h3-4,7-11H,1-2,5-6H2,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.2843 kcal/mol

Physical Properties
Molecular Weight: 280.323 g/mol	logS: -5.30333	SlogP: 3.49454	Reactive groups: 0

Topological Properties
Globularity: 0.13083	Sterimol/B1: 2.41053	Sterimol/B2: 3.87575	Sterimol/B3: 4.49838
Sterimol/B4: 6.92661	Sterimol/L: 14.676

Surface and Volume Properties
Accessible surface: 505.087	Positive charged surface: 313.118	Negative charged surface: 191.969	Volume: 271.625
Hydrophobic surface: 398.434	Hydrophilic surface: 106.653

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

MMs02991019
PUBCHEM-ZINC03080796