MMsINC Database Search


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MMsINC code: MMs02250158

Type: Neutral
Formula: C₁₇H₁₆O₃

SMILES:

O=C1c2c(CCC1(C(OC)=O)C)c1c(cc2)cccc1

InChI:

InChI=1/C17H16O3/c1-17(16(19)20-2)10-9-13-12-6-4-3-5-11(12)7-8-14(13)15(17)18/h3-8H,9-10H2,1-2H3/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.6289 kcal/mol

Physical Properties
Molecular Weight: 268.312 g/mol	logS: -4.63318	SlogP: 3.14797	Reactive groups: 0

Topological Properties
Globularity: 0.0572296	Sterimol/B1: 2.06056	Sterimol/B2: 3.11776	Sterimol/B3: 4.83063
Sterimol/B4: 5.43238	Sterimol/L: 15.3077

Surface and Volume Properties
Accessible surface: 478.768	Positive charged surface: 293.265	Negative charged surface: 174.689	Volume: 259.75
Hydrophobic surface: 410.116	Hydrophilic surface: 68.652

Pharmacophoric Properties
Hydrogen bond donors: 0	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.