MMsINC Database Search


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MMsINC code: MMs02286266

Type: Ionized
Formula: C₂₁H₁₇O₃-

SMILES:

O=C1c2c(CC13Cc1cc(ccc1C3)C(=O)[O-])cc1CCCc1c2

InChI:

InChI=1/C21H18O3/c22-19-18-8-13-3-1-2-12(13)6-17(18)11-21(19)9-15-5-4-14(20(23)24)7-16(15)10-21/h4-8H,1-3,9-11H2,(H,23,24)/p-1/t21-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.5659 kcal/mol

Physical Properties
Molecular Weight: 317.364 g/mol	logS: -5.10881	SlogP: 2.06265	Reactive groups: 0

Topological Properties
Globularity: 0.0731021	Sterimol/B1: 3.12895	Sterimol/B2: 3.75544	Sterimol/B3: 4.09776
Sterimol/B4: 5.05909	Sterimol/L: 18.0265

Surface and Volume Properties
Accessible surface: 545.728	Positive charged surface: 315.874	Negative charged surface: 229.854	Volume: 302.625
Hydrophobic surface: 427.926	Hydrophilic surface: 117.802

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 2	Basic groups: 0
Chiral centers: 1

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:

MMs02286265
NCID-ZINC01645362