MMsINC Database Search


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MMsINC code: MMs03166763

Type: Neutral
Formula: C₁₆H₁₄O

SMILES:

OC(C=C)c1cc2Cc3c(-c2cc1)cccc3

InChI:

InChI=1/C16H14O/c1-2-16(17)12-7-8-15-13(10-12)9-11-5-3-4-6-14(11)15/h2-8,10,16-17H,1,9H2/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.4583 kcal/mol

Physical Properties
Molecular Weight: 222.287 g/mol	logS: -4.54939	SlogP: 3.57267	Reactive groups: 0

Topological Properties
Globularity: 0.0449338	Sterimol/B1: 2.45215	Sterimol/B2: 2.85016	Sterimol/B3: 4.1592
Sterimol/B4: 5.19885	Sterimol/L: 14.3295

Surface and Volume Properties
Accessible surface: 454.239	Positive charged surface: 250.484	Negative charged surface: 193.295	Volume: 232.625
Hydrophobic surface: 364.594	Hydrophilic surface: 89.645

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.