MMsINC Database Search


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MMsINC code: MMs01088110

Type: Ionized
Formula: C₁₇H₁₉O₂-

SMILES:

O=C([O-])c1ccc(cc1)C12CC3CC(C1)CC(C2)C3

InChI:

InChI=1/C17H20O2/c18-16(19)14-1-3-15(4-2-14)17-8-11-5-12(9-17)7-13(6-11)10-17/h1-4,11-13H,5-10H2,(H,18,19)/p-1/t11-,12+,13-,17-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.5315 kcal/mol

Physical Properties
Molecular Weight: 255.337 g/mol	logS: -6.41951	SlogP: 2.5179	Reactive groups: 0

Topological Properties
Globularity: 0.139391	Sterimol/B1: 2.80908	Sterimol/B2: 3.65684	Sterimol/B3: 3.65735
Sterimol/B4: 5.1177	Sterimol/L: 13.5471

Surface and Volume Properties
Accessible surface: 447.813	Positive charged surface: 291.28	Negative charged surface: 156.533	Volume: 255.75
Hydrophobic surface: 358.87	Hydrophilic surface: 88.943

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 2	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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Parent related molecule:

MMs01088109
CHEMSTAR-ZINC04017431