MMsINC Database Search


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MMsINC code: MMs00503760

Type: Ionized
Formula: C₁₈H₁₇O₄-

SMILES:

Oc1c2c(ccc1C(=O)C1CCCCC1C(=O)[O-])cccc2

InChI:

InChI=1/C18H18O4/c19-16-12-6-2-1-5-11(12)9-10-15(16)17(20)13-7-3-4-8-14(13)18(21)22/h1-2,5-6,9-10,13-14,19H,3-4,7-8H2,(H,21,22)/p-1/t13-,14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.1642 kcal/mol

Physical Properties
Molecular Weight: 297.33 g/mol	logS: -4.55779	SlogP: 2.2844	Reactive groups: 0

Topological Properties
Globularity: 0.0839435	Sterimol/B1: 3.50368	Sterimol/B2: 3.82226	Sterimol/B3: 3.8871
Sterimol/B4: 4.94603	Sterimol/L: 15.4358

Surface and Volume Properties
Accessible surface: 507.708	Positive charged surface: 287.067	Negative charged surface: 210.623	Volume: 279.5
Hydrophobic surface: 394.826	Hydrophilic surface: 112.882

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 2	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

search links for this molecule:

Parent related molecule:

MMs00503759
CHEMBLOCK-ZINC00268998