MMsINC Database Search


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MMsINC code: MMs02470881

Type: Ionized
Formula: C₂₀H₁₇O₃-

SMILES:

O=C1c2c3CCCc3ccc2CC1Cc1ccccc1C(=O)[O-]

InChI:

InChI=1/C20H18O3/c21-19-15(10-13-4-1-2-6-17(13)20(22)23)11-14-9-8-12-5-3-7-16(12)18(14)19/h1-2,4,6,8-9,15H,3,5,7,10-11H2,(H,22,23)/p-1/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.0452 kcal/mol

Physical Properties
Molecular Weight: 305.353 g/mol	logS: -5.05038	SlogP: 2.13638	Reactive groups: 0

Topological Properties
Globularity: 0.0358694	Sterimol/B1: 2.56201	Sterimol/B2: 3.14458	Sterimol/B3: 3.26917
Sterimol/B4: 7.26919	Sterimol/L: 15.1367

Surface and Volume Properties
Accessible surface: 527.775	Positive charged surface: 316.681	Negative charged surface: 211.094	Volume: 295.625
Hydrophobic surface: 439.456	Hydrophilic surface: 88.319

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:

MMs02470880
NCID-ZINC05538059