MMsINC Database Search


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MMsINC code: MMs02708575

Type: Neutral
Formula: C₁₇H₁₇NO₃

SMILES:

O(C)c1cccc(C(O)c2c3c([nH]c2C)cccc3)c1O

InChI:

InChI=1/C17H17NO3/c1-10-15(11-6-3-4-8-13(11)18-10)17(20)12-7-5-9-14(21-2)16(12)19/h3-9,17-20H,1-2H3/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.7739 kcal/mol

Physical Properties
Molecular Weight: 283.327 g/mol	logS: -3.21552	SlogP: 3.36772	Reactive groups: 0

Topological Properties
Globularity: 0.176043	Sterimol/B1: 2.27873	Sterimol/B2: 3.88146	Sterimol/B3: 4.3417
Sterimol/B4: 8.1555	Sterimol/L: 13.5517

Surface and Volume Properties
Accessible surface: 495.828	Positive charged surface: 313.704	Negative charged surface: 178.599	Volume: 275.5
Hydrophobic surface: 398.101	Hydrophilic surface: 97.727

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	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.