MMsINC Database Search


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MMsINC code: MMs03540647

Type: Neutral
Formula: C₂₂H₁₄O

SMILES:

OC1CC=Cc2c1c1c3c4c(C=Cc4cc1)cc1c3c2ccc1

InChI:

InChI=1/C22H14O/c23-18-6-2-5-16-15-4-1-3-13-11-14-8-7-12-9-10-17(21(16)18)22(19(12)14)20(13)15/h1-5,7-11,18,23H,6H2/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=125.312 kcal/mol

Physical Properties
Molecular Weight: 294.353 g/mol	logS: -7.35296	SlogP: 5.6136	Reactive groups: 0

Topological Properties
Globularity: 0.0164581	Sterimol/B1: 2.56151	Sterimol/B2: 2.85285	Sterimol/B3: 3.00883
Sterimol/B4: 9.46746	Sterimol/L: 13.5128

Surface and Volume Properties
Accessible surface: 490.134	Positive charged surface: 269.778	Negative charged surface: 187.142	Volume: 285.875
Hydrophobic surface: 441.29	Hydrophilic surface: 48.844

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

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.