MMsINC Database Search


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MMsINC code: MMs02260755

Type: Ionized
Formula: C₁₈H₁₉O₄-

SMILES:

O(C)c1cc2c(cc1)C(=O)C=C1C(CCCC12C)(C(=O)[O-])C

InChI:

InChI=1/C18H20O4/c1-17-7-4-8-18(2,16(20)21)15(17)10-14(19)12-6-5-11(22-3)9-13(12)17/h5-6,9-10H,4,7-8H2,1-3H3,(H,20,21)/p-1/t17-,18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.2164 kcal/mol

Physical Properties
Molecular Weight: 299.346 g/mol	logS: -4.73827	SlogP: 2.0157	Reactive groups: 1

Topological Properties
Globularity: 0.11029	Sterimol/B1: 2.18571	Sterimol/B2: 3.71185	Sterimol/B3: 6.13794
Sterimol/B4: 6.31464	Sterimol/L: 14.2407

Surface and Volume Properties
Accessible surface: 493.95	Positive charged surface: 315.404	Negative charged surface: 178.546	Volume: 288.5
Hydrophobic surface: 353.922	Hydrophilic surface: 140.028

Pharmacophoric Properties
Hydrogen bond donors: 0	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

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Parent related molecule:

MMs02260754
NCID-ZINC01609706