MMsINC Database Search


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MMsINC code: MMs02380390

Type: Neutral
Formula: C₁₇H₁₄O

SMILES:

O=C1CC(C(=C1)c1ccccc1)c1ccccc1

InChI:

InChI=1/C17H14O/c18-15-11-16(13-7-3-1-4-8-13)17(12-15)14-9-5-2-6-10-14/h1-11,17H,12H2/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.3535 kcal/mol

Physical Properties
Molecular Weight: 234.298 g/mol	logS: -3.93989	SlogP: 3.8266	Reactive groups: 1

Topological Properties
Globularity: 0.194633	Sterimol/B1: 2.34197	Sterimol/B2: 3.44942	Sterimol/B3: 4.14569
Sterimol/B4: 8.20527	Sterimol/L: 11.514

Surface and Volume Properties
Accessible surface: 455.712	Positive charged surface: 250.722	Negative charged surface: 204.99	Volume: 243.25
Hydrophobic surface: 407.104	Hydrophilic surface: 48.608

Pharmacophoric Properties
Hydrogen bond donors: 0	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.