MMsINC Database Search


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MMsINC code: MMs02361377

Type: Neutral
Formula: C₁₉H₂₀O₄

SMILES:

OC(=O)C(CCc1ccccc1)(CCc1ccccc1)C(O)=O

InChI:

InChI=1/C19H20O4/c20-17(21)19(18(22)23,13-11-15-7-3-1-4-8-15)14-12-16-9-5-2-6-10-16/h1-10H,11-14H2,(H,20,21)(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.1769 kcal/mol

Physical Properties
Molecular Weight: 312.365 g/mol	logS: -3.90244	SlogP: 3.40754	Reactive groups: 0

Topological Properties
Globularity: 0.120536	Sterimol/B1: 2.11158	Sterimol/B2: 4.51266	Sterimol/B3: 4.51855
Sterimol/B4: 6.2843	Sterimol/L: 16.7053

Surface and Volume Properties
Accessible surface: 567.684	Positive charged surface: 314.235	Negative charged surface: 253.449	Volume: 304.75
Hydrophobic surface: 439.838	Hydrophilic surface: 127.846

Pharmacophoric Properties
Hydrogen bond donors: 4	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

MMs02361378
NCID-ZINC01748083