MMsINC Database Search


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MMsINC code: MMs02440041

Type: Neutral
Formula: C₁₇H₁₆O₂

SMILES:

O1C2(CCC1=O)CCCc1c2ccc2c1cccc2

InChI:

InChI=1/C17H16O2/c18-16-9-11-17(19-16)10-3-6-14-13-5-2-1-4-12(13)7-8-15(14)17/h1-2,4-5,7-8H,3,6,9-11H2/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.3711 kcal/mol

Physical Properties
Molecular Weight: 252.313 g/mol	logS: -4.77788	SlogP: 4.01987	Reactive groups: 0

Topological Properties
Globularity: 0.0775192	Sterimol/B1: 3.19313	Sterimol/B2: 3.81338	Sterimol/B3: 4.0314
Sterimol/B4: 5.92259	Sterimol/L: 13.1887

Surface and Volume Properties
Accessible surface: 454.588	Positive charged surface: 259.347	Negative charged surface: 184.17	Volume: 247.875
Hydrophobic surface: 396.711	Hydrophilic surface: 57.877

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.