MMsINC Database Search


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MMsINC code: MMs02847456

Type: Neutral
Formula: C₁₆H₁₇NO₄

SMILES:

Oc1cc(ccc1O)CC(N)C(OCc1ccccc1)=O

InChI:

InChI=1/C16H17NO4/c17-13(8-12-6-7-14(18)15(19)9-12)16(20)21-10-11-4-2-1-3-5-11/h1-7,9,13,18-19H,8,10,17H2/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.0801 kcal/mol

Physical Properties
Molecular Weight: 287.315 g/mol	logS: -2.56344	SlogP: 1.97737	Reactive groups: 0

Topological Properties
Globularity: 0.0600913	Sterimol/B1: 3.23852	Sterimol/B2: 3.5272	Sterimol/B3: 3.69822
Sterimol/B4: 6.43092	Sterimol/L: 16.2307

Surface and Volume Properties
Accessible surface: 553.399	Positive charged surface: 339.812	Negative charged surface: 213.587	Volume: 275.625
Hydrophobic surface: 372.396	Hydrophilic surface: 181.003

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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.