MMsINC Database Search


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MMsINC code: MMs03261993

Type: Neutral
Formula: C₁₇H₁₆O₂

SMILES:

OC(C(=O)\C=C\c1ccccc1)c1ccc(cc1)C

InChI:

InChI=1/C17H16O2/c1-13-7-10-15(11-8-13)17(19)16(18)12-9-14-5-3-2-4-6-14/h2-12,17,19H,1H3/b12-9+/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.7425 kcal/mol

Physical Properties
Molecular Weight: 252.313 g/mol	logS: -4.23489	SlogP: 3.40642	Reactive groups: 1

Topological Properties
Globularity: 0.0951366	Sterimol/B1: 2.43984	Sterimol/B2: 2.55949	Sterimol/B3: 4.4446
Sterimol/B4: 7.31173	Sterimol/L: 14.7649

Surface and Volume Properties
Accessible surface: 510.337	Positive charged surface: 265.798	Negative charged surface: 244.539	Volume: 261.5
Hydrophobic surface: 439.71	Hydrophilic surface: 70.627

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.