MMsINC Database Search


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MMsINC code: MMs03231740

Type: Neutral
Formula: C₁₇H₁₆O

SMILES:

O=C(CC=C(c1ccccc1)c1ccccc1)C

InChI:

InChI=1/C17H16O/c1-14(18)12-13-17(15-8-4-2-5-9-15)16-10-6-3-7-11-16/h2-11,13H,12H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.6393 kcal/mol

Physical Properties
Molecular Weight: 236.314 g/mol	logS: -4.17583	SlogP: 3.91469	Reactive groups: 1

Topological Properties
Globularity: 0.172319	Sterimol/B1: 2.4843	Sterimol/B2: 3.69149	Sterimol/B3: 3.82753
Sterimol/B4: 8.15646	Sterimol/L: 13.1876

Surface and Volume Properties
Accessible surface: 493.121	Positive charged surface: 287.753	Negative charged surface: 205.368	Volume: 255.375
Hydrophobic surface: 452.106	Hydrophilic surface: 41.015

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	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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Ions/Tautomers related molecules: no related molecules available.