MMsINC Database Search


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MMsINC code: MMs02658006

Type: Neutral
Formula: C₁₅H₁₇NO₃

SMILES:

O(Cc1ccccc1)c1c(CO)c(cnc1C)CO

InChI:

InChI=1/C15H17NO3/c1-11-15(14(9-18)13(8-17)7-16-11)19-10-12-5-3-2-4-6-12/h2-7,17-18H,8-10H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.7927 kcal/mol

Physical Properties
Molecular Weight: 259.305 g/mol	logS: -1.80045	SlogP: 2.75282	Reactive groups: 0

Topological Properties
Globularity: 0.0313746	Sterimol/B1: 2.31439	Sterimol/B2: 2.51051	Sterimol/B3: 3.03136
Sterimol/B4: 7.67321	Sterimol/L: 15.3043

Surface and Volume Properties
Accessible surface: 485.655	Positive charged surface: 330.837	Negative charged surface: 154.818	Volume: 256.625
Hydrophobic surface: 361.434	Hydrophilic surface: 124.221

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.