MMsINC Database Search


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MMsINC code: MMs02307064

Type: Neutral
Formula: C₁₆H₁₃NO₄

SMILES:

O(C(=O)c1cc2c3cc(ccc3[nH]c2cc1)C(OC)=O)C

InChI:

InChI=1/C16H13NO4/c1-20-15(18)9-3-5-13-11(7-9)12-8-10(16(19)21-2)4-6-14(12)17-13/h3-8,17H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.072 kcal/mol

Physical Properties
Molecular Weight: 283.283 g/mol	logS: -4.28492	SlogP: 2.8943	Reactive groups: 0

Topological Properties
Globularity: 0.00542938	Sterimol/B1: 2.1445	Sterimol/B2: 2.37549	Sterimol/B3: 2.37559
Sterimol/B4: 6.91252	Sterimol/L: 17.6592

Surface and Volume Properties
Accessible surface: 525.984	Positive charged surface: 339.219	Negative charged surface: 174.262	Volume: 264.5
Hydrophobic surface: 421.813	Hydrophilic surface: 104.171

Pharmacophoric Properties
Hydrogen bond donors: 1	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: no related molecules available.