MMsINC Database Search


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MMsINC code: MMs02999146

Type: Neutral
Formula: C₁₉H₁₆O

SMILES:

O=C1CCc2c1cc-1c3C(CCCc23)c2c-1cccc2

InChI:

InChI=1/C19H16O/c20-18-9-8-13-15-7-3-6-14-11-4-1-2-5-12(11)17(19(14)15)10-16(13)18/h1-2,4-5,10,14H,3,6-9H2/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.0712 kcal/mol

Physical Properties
Molecular Weight: 260.336 g/mol	logS: -6.05516	SlogP: 4.26404	Reactive groups: 0

Topological Properties
Globularity: 0.0436208	Sterimol/B1: 2.94501	Sterimol/B2: 3.11214	Sterimol/B3: 3.20231
Sterimol/B4: 7.46956	Sterimol/L: 13.6811

Surface and Volume Properties
Accessible surface: 473.62	Positive charged surface: 291.779	Negative charged surface: 170.561	Volume: 261.125
Hydrophobic surface: 425.301	Hydrophilic surface: 48.319

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.