MMsINC Database Search


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MMsINC code: MMs02283058

Type: Neutral
Formula: C₁₇H₁₆O₂

SMILES:

OC(=O)CCc1cc2CCc3c(-c2cc1)cccc3

InChI:

InChI=1/C17H16O2/c18-17(19)10-6-12-5-9-16-14(11-12)8-7-13-3-1-2-4-15(13)16/h1-5,9,11H,6-8,10H2,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.2454 kcal/mol

Physical Properties
Molecular Weight: 252.313 g/mol	logS: -4.56985	SlogP: 3.46931	Reactive groups: 0

Topological Properties
Globularity: 0.0436254	Sterimol/B1: 2.86683	Sterimol/B2: 3.48715	Sterimol/B3: 3.60116
Sterimol/B4: 4.86807	Sterimol/L: 16.2212

Surface and Volume Properties
Accessible surface: 487.46	Positive charged surface: 286.556	Negative charged surface: 192.028	Volume: 254.75
Hydrophobic surface: 387.635	Hydrophilic surface: 99.825

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

MMs02283059
NCID-ZINC01641010