MMsINC Database Search


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MMsINC code: MMs00363032

Type: Neutral
Formula: C₁₉H₁₈O₄

SMILES:

OC(=O)CCC1(c2c(-c3c1cccc3)cccc2)CCC(O)=O

InChI:

InChI=1/C19H18O4/c20-17(21)9-11-19(12-10-18(22)23)15-7-3-1-5-13(15)14-6-2-4-8-16(14)19/h1-8H,9-12H2,(H,20,21)(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.8591 kcal/mol

Physical Properties
Molecular Weight: 310.349 g/mol	logS: -4.19032	SlogP: 3.6827	Reactive groups: 0

Topological Properties
Globularity: 0.612504	Sterimol/B1: 2.77627	Sterimol/B2: 2.99642	Sterimol/B3: 6.79976
Sterimol/B4: 9.02493	Sterimol/L: 14.0399

Surface and Volume Properties
Accessible surface: 526.647	Positive charged surface: 302.679	Negative charged surface: 222.689	Volume: 298.125
Hydrophobic surface: 327.85	Hydrophilic surface: 198.797

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

MMs00363033
ASINEX-ZINC04713544