MMsINC Database Search


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MMsINC code: MMs00528172

Type: Neutral
Formula: C₁₆H₁₇NO₃

SMILES:

O(C)c1ccc(cc1)C(=O)NC(C)c1ccc(O)cc1

InChI:

InChI=1/C16H17NO3/c1-11(12-3-7-14(18)8-4-12)17-16(19)13-5-9-15(20-2)10-6-13/h3-11,18H,1-2H3,(H,17,19)/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.3112 kcal/mol

Physical Properties
Molecular Weight: 271.316 g/mol	logS: -3.31455	SlogP: 2.9873	Reactive groups: 0

Topological Properties
Globularity: 0.0498788	Sterimol/B1: 2.28316	Sterimol/B2: 2.45753	Sterimol/B3: 4.6689
Sterimol/B4: 6.58085	Sterimol/L: 16.0247

Surface and Volume Properties
Accessible surface: 528.145	Positive charged surface: 328.727	Negative charged surface: 199.417	Volume: 268.375
Hydrophobic surface: 411.155	Hydrophilic surface: 116.99

Pharmacophoric Properties
Hydrogen bond donors: 2	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.